@article{divilov_eckert_toher_friedrich_zettel_brenner_fahrenholtz_wolfe_zurek_maria_et al._2024, title={A priori procedure to establish spinodal decomposition in alloys}, volume={266}, ISSN={["1873-2453"]}, DOI={10.1016/j.actamat.2024.119667}, abstractNote={Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often requires input parameters coming from costly and time-consuming experimental efforts, hindering rational materials optimization. Here, we present a procedure where such parameters are not derived from experiments. First, we calculate the spinodal temperature by modeling nucleation in the solid solution while approaching the spinode boundary. Then, we compute the spinodal wavelength self-consistently using a few reasonable approximations. Our results show remarkable agreement with experiments and, for NiRh, the calculated yield strength due to spinodal microstructures surpasses even those of Ni-based superalloys. We believe that this procedure will accelerate the exploration of the complex materials experiencing spinodal decomposition, critical for their macroscopic properties.}, journal={ACTA MATERIALIA}, author={Divilov, Simon and Eckert, Hagen and Toher, Cormac and Friedrich, Rico and Zettel, Adam C. and Brenner, Donald W. and Fahrenholtz, William G. and Wolfe, Douglas E. and Zurek, Eva and Maria, Jon-Paul and et al.}, year={2024}, month={Mar} }
 @article{filipovic_obradovic_hilmas_fahrenholtz_brenner_maria_wolfe_zurek_campilongo_curtarolo_2024, title={A super-hard high entropy boride containing Hf, Mo, Ti, V, and W}, ISSN={["1551-2916"]}, DOI={10.1111/jace.19795}, abstractNote={Abstract}, journal={JOURNAL OF THE AMERICAN CERAMIC SOCIETY}, author={Filipovic, Suzana and Obradovic, Nina and Hilmas, Greg E. and Fahrenholtz, William G. and Brenner, Donald W. and Maria, Jon-Paul and Wolfe, Douglas E. and Zurek, Eva and Campilongo, Xiomara and Curtarolo, Stefano}, year={2024}, month={Mar} }
 @article{lim_brenner_2023, title={Predicting properties of high entropy carbides from their respective binaries}, volume={226}, ISSN={["1879-0801"]}, DOI={10.1016/j.commatsci.2023.112255}, abstractNote={Using Density Functional Theory calculations, this paper addresses two questions: (1) to what degree can the properties of high entropy carbides created by equi-molar combinations of five of the set of eight refractory metals Hf, Nb, Mo, Ta, Ti, V, W, and Zr be predicted from their respective binary compounds, and (2) can empirical relationships from properties of the binary compounds be used to predict phase stability for these materials. For the former question, it is found that lattice constant, binding energy and bulk modulus are well approximated by binary carbide averages, but carbon vacancy formation energies are less predictable. To address the second question, correlations are explored between binary properties and the entropy forming ability (EFA) of all 56 possible five-element combinations of the eight refractory elements. Significant correlations are not found between cohesive energies or lattice constants of the binary constituents of each composition and that composition’s EFA, but there is a correlation between EFA and the standard deviation of the distribution of bulk moduli of the constituent binaries.}, journal={COMPUTATIONAL MATERIALS SCIENCE}, author={Lim, Mina and Brenner, Donald W.}, year={2023}, month={Jun} }
 @article{toher_oses_esters_hicks_kotsonis_rost_brenner_maria_curtarolo_2022, title={High-entropy ceramics: Propelling applications through disorder}, ISSN={["1938-1425"]}, DOI={10.1557/s43577-022-00281-x}, abstractNote={Disorder enhances desired properties, as well as creating new avenues for synthesizing materials. For instance, hardness and yield stress are improved by solid-solution strengthening, a result of distortions and atomic-size mismatches. Thermochemical stability is increased by the preference of chemically disordered mixtures for high-symmetry superlattices. Vibrational thermal conductivity is decreased by force-constant disorder without sacrificing mechanical strength and stiffness. Thus, high-entropy ceramics propel a wide range of applications: from wear-resistant coatings and thermal and environmental barriers to catalysts, batteries, thermoelectrics, and nuclear energy management. Here, we discuss recent progress of the field, with a particular emphasis on disorder-enhanced properties and applications. Graphical abstract}, journal={MRS BULLETIN}, author={Toher, Cormac and Oses, Corey and Esters, Marco and Hicks, David and Kotsonis, George N. and Rost, Christina M. and Brenner, Donald W. and Maria, Jon-Paul and Curtarolo, Stefano}, year={2022}, month={Apr} }
 @article{granger_chen_brenner_zikry_2022, title={The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact}, volume={12}, ISSN={["2075-4701"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85144831580&partnerID=MN8TOARS}, DOI={10.3390/met12122036}, abstractNote={Atomistic molecular dynamics (MD) and a microstructural dislocation density-based crystalline plasticity (DCP) framework were used together across time scales varying from picoseconds to nanoseconds and length scales spanning from angstroms to micrometers to model a buried copper–nickel interface subjected to high strain rates. The nucleation and evolution of defects, such as dislocations and stacking faults, as well as large inelastic strain accumulations and wave-induced stress reflections were physically represented in both approaches. Both methods showed similar qualitative behavior, such as defects originating along the impactor edges, a dominance of Shockley partial dislocations, and non-continuous dislocation distributions across the buried interface. The favorable comparison between methods justifies assumptions used in both, to model phenomena, such as the nucleation and interactions of single defects and partials with reflected tensile waves, based on MD predictions, which are consistent with the evolution of perfect and partial dislocation densities as predicted by DCP. This substantiates how the nanoscale as modeled by MD is representative of microstructural behavior as modeled by DCP.}, number={12}, journal={METALS}, author={Granger, Leah and Chen, Muh-Jang and Brenner, Donald and Zikry, Mohammed}, year={2022}, month={Dec} }
 @article{hossain_borman_kumar_chen_khosravani_kalidindi_paisley_esters_oses_toher_et al._2021, title={Carbon stoichiometry and mechanical properties of high entropy carbides}, volume={215}, ISSN={["1873-2453"]}, DOI={10.1016/j.actamat.2021.117051}, abstractNote={The search for new materials via compositional exploration has recently led to the discovery of entropy stabilized and high entropy ceramics. The chemical diversity in the cation sublattice of high entropy ceramics has led to many enhanced properties and applications such as reversible energy storage, low temperature water splitting, amorphous-like thermal transport in crystalline solids and enhanced mechanical properties. This work describes the synthesis and mechanical properties of high entropy (HfNbTaTiZr)Cx thin films as a function of carbon content. The nature of the bonding and microstructure evolves as the material transforms from metallic to ceramic to nanocomposite with variations in the quantity and types of carbon, yielding large variations in the film hardness. Through multiple characterization techniques and first principles investigations, we separate the roles of microstructure and bonding characteristics in the mechanical property development of (HfNbTaTiZr)Cx thin films. This study presents a strategy to establish the bonding, structure, and property relationships in chemically disordered high entropy ceramics, largely based on the relative populations of filled or empty antibonding states for which there are new abilities to do so in high configurational entropy systems that exhibit high solubility of diverse cations while retaining rocksalt structure.}, journal={ACTA MATERIALIA}, author={Hossain, M. D. and Borman, T. and Kumar, A. and Chen, X. and Khosravani, A. and Kalidindi, S. R. and Paisley, E. A. and Esters, M. and Oses, C. and Toher, C. and et al.}, year={2021}, month={Aug} }
 @article{hossain_borman_oses_esters_toher_feng_kumar_fahrenholtz_curtarolo_brenner_et al._2021, title={Entropy Landscaping of High-Entropy Carbides}, ISSN={["1521-4095"]}, DOI={10.1002/adma.202102904}, abstractNote={Abstract}, journal={ADVANCED MATERIALS}, author={Hossain, Mohammad Delower and Borman, Trent and Oses, Corey and Esters, Marco and Toher, Cormac and Feng, Lun and Kumar, Abinash and Fahrenholtz, William G. and Curtarolo, Stefano and Brenner, Donald and et al.}, year={2021}, month={Sep} }
 @article{feng_fahrenholtz_brenner_2021, title={High-Entropy Ultra-High-Temperature Borides and Carbides: A New Class of Materials for Extreme Environments}, volume={51}, ISSN={["1545-4118"]}, DOI={10.1146/annurev-matsci-080819-121217}, abstractNote={Herein, we critically evaluate computational and experimental studies in the emerging field of high-entropy ultra-high-temperature ceramics. High-entropy ultra-high-temperature ceramics are candidates for use in extreme environments that include temperatures over 2,000°C, heat fluxes of hundreds of watts per square centimeter, or irradiation from neutrons with energies of several megaelectron volts. Computational studies have been used to predict the ability to synthesize stable high-entropy materials as well as the resulting properties but face challenges such as the number and complexity of unique bonding environments that are possible for these compositionally complex compounds. Experimental studies have synthesized and densified a large number of different high-entropy borides and carbides, but no systematic studies of composition-structure-property relationships have been completed. Overall, this emerging field presents a number of exciting research challenges and numerous opportunities for future studies.}, journal={ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 51, 2021}, author={Feng, Lun and Fahrenholtz, William G. and Brenner, Donald W.}, year={2021}, pages={165–185} }
 @article{esters_oses_hicks_mehl_jahnatek_hossain_maria_brenner_toher_curtarolo_2021, title={Settling the matter of the role of vibrations in the stability of high-entropy carbides}, volume={12}, ISSN={["2041-1723"]}, DOI={10.1038/s41467-021-25979-5}, abstractNote={Abstract}, number={1}, journal={NATURE COMMUNICATIONS}, author={Esters, Marco and Oses, Corey and Hicks, David and Mehl, Michael J. and Jahnatek, Michal and Hossain, Mohammad Delower and Maria, Jon-Paul and Brenner, Donald W. and Toher, Cormac and Curtarolo, Stefano}, year={2021}, month={Sep} }
 @article{su_krim_brenner_2020, title={Dynamics of Neutral and Charged Nanodiamonds in Aqueous Media Confined between Gold Surfaces under Normal and Shear Loading}, volume={5}, ISSN={["2470-1343"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85085662298&partnerID=MN8TOARS}, DOI={10.1021/acsomega.0c00073}, abstractNote={The dynamics of cubo-octahedral nanodiamonds (NDs) with three different surface treatments and confined in aqueous environments between gold surfaces under shear and normal loading conditions have been characterized via molecular dynamics (MD) simulations. The treatments consisted of carboxyl (−COO–) or amino (−NH3+) groups attached to the NDs, producing either negatively or positively charged NDs, respectively, and hydrogen-terminated surfaces producing neutral NDs. Simulations were performed in the presence and absence of induced image charges to explore the impact of electrostatic interactions on friction and surface deformation. Significant deformation of the gold surfaces was observed for negatively charged NDs placed between gold surfaces under external loads that were sufficient to displace water from the contact. Rolling and relatively high friction levels were also observed for the negatively charged NDs under the same conditions. In contrast, the neutral and positively charged NDs exhibited sliding behavior with only minor deformation of the gold surfaces. The results suggest that the size of the surface functional group plays a major role in determining whether NDs slide or roll on solid contacts. Higher friction levels were also observed in conjunction with induced image charges in the gold contacts. The results demonstrate how surface functionalization and surface-induced charges can work in combination to profoundly influence tribological performance.}, number={18}, journal={ACS OMEGA}, author={Su, Liangliang and Krim, Jacqueline and Brenner, Donald W.}, year={2020}, month={May}, pages={10349–10358} }
 @article{rost_borman_hossain_lim_quiambao-tomko_tomko_brenner_maria_hopkins_2020, title={Electron and phonon thermal conductivity in high entropy carbides with variable carbon content}, volume={196}, ISSN={["1873-2453"]}, DOI={10.1016/j.actamat.2020.06.005}, abstractNote={Due to their diverse bonding character and corresponding property repertoire, carbides are an important class of materials regularly used in modern technologies, including aerospace applications and extreme environments, catalysis, fuel cells, power electronics, and solar cells. The recent push for novel materials has increased interest in high entropy carbides (HECs) for such applications. The extreme level of tunability alone makes HECs a significant materials platform for a variety of fundamental studies and functional applications. We investigate the thermal conductivity of high entropy carbide thin films as carbon stoichiometry is varied. The thermal conductivity of the HEC decreases with an increase in carbon stoichiometry, while the respective phonon contribution scales with elastic modulus as the excess carbon content increases. Based on the carbon content, the HECs transition from an electrically conducting metal-like material with primarily metallic bonding to a primarily covalently-bonded crystal with thermal conductivities largely dominated by the phononic sub-system. When the carbon stoichiometry is increased above this critical transition threshold dictating bonding character, the electronic contribution to thermal conductivity is minimized, and a combination of changes in microstructure, defect concentration and secondary phase formation, and stiffness influence the phononic contribution to thermal conductivity. Our results demonstrate the ability to tune the thermal functionality of high entropy materials through stoichiometries that dictate the type of bonding environment.}, journal={ACTA MATERIALIA}, author={Rost, Christina M. and Borman, Trent and Hossain, Mohammad Delower and Lim, Mina and Quiambao-Tomko, Kathleen F. and Tomko, John A. and Brenner, Donald W. and Maria, Jon-Paul and Hopkins, Patrick E.}, year={2020}, month={Sep}, pages={231–239} }
 @article{rak_brenner_2020, title={Exchange interactions and long-range magnetic order in the (Mg,Co,Cu,Ni,Zn)O entropy-stabilized oxide: A theoretical investigation}, volume={127}, ISSN={["1089-7550"]}, DOI={10.1063/5.0008258}, abstractNote={The magnetic structure of the entropy-stabilized oxide (Mg0.2Co0.2Ni0.2Cu0.2Zn0.2)O has been investigated using first-principles methods in combination with Monte Carlo (MC) simulations. Similar to other transition metal oxides with the rock salt structure, such as CoO and NiO, the dominant interaction in this entropic oxide is the antiferromagnetic (AFM) superexchange interaction that takes place between second nearest neighbor cations. This superexchange interaction is responsible for the long-range type-II antiferromagnetic order observed in the material, with ferromagnetic (111) planes coupled antiferromagnetically in the (111) direction. The Néel temperature (TN) is evaluated via MC simulation, where the entropic oxide is modeled by a lattice of randomly distributed strengths of magnetic exchanges obtained from the binary and ternary oxides. The composition dependence of TN suggests that the material becomes paramagnetic when the concentration of nonmagnetic species exceeds 84%. The comparison between the theoretical results and the available experimental data indicates that the magnetic interactions in the entropic oxide can be predicted from magnetic exchange parameters calculated in the binary and ternary oxides.}, number={18}, journal={JOURNAL OF APPLIED PHYSICS}, author={Rak, Zs and Brenner, D. W.}, year={2020}, month={May} }
 @article{perelygin_voinov_marek_ou_krim_brenner_smirnova_smirnov_2019, title={Dielectric and Electrostatic Properties of the Silica Nanoparticle-Water Interface by EPR of pH-Sensitive Spin Probes}, volume={123}, ISSN={["1932-7455"]}, url={https://doi.org/10.1021/acs.jpcc.9b08007}, DOI={10.1021/acs.jpcc.9b08007}, abstractNote={Interfacial electrostatic properties of monodisperse silica nanoparticles (SiNPs) in aqueous suspensions as a function of bulk pH were characterized by spin labeling EPR of two ionizable nitroxides: (1) IMTSL (S-(1-oxyl-2,2,3,5,5-pentamethylimidazolidin-4-yl)methyl methanesulfo-nothioate) and IKMTSL (S-4-(4-(dimethylamino)-2-ethyl-5,5-dimethyl-1-oxyl-2,5-dihydro-1H-imidazol-2-yl). SiNPs of ca. 116 nm in diameter (by particle number) were synthesized using the Stober method and their surface was modified by silanization under harsh conditions to ensure robust attachment of the thiol-terminated ligands to the silica surface. These ligands were consequently modified with either IMTSL or IKMTSL to characterize the surface electrostatic potential of the nanoparticles from their EPR spectra. EPR titration data for these two pH-sensitive nitroxides allowed for differentiating the dielectric and electrostatic contributions to the interfacial properties of SiNPs. From such a titration at room temperature an effect...}, number={49}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, publisher={American Chemical Society (ACS)}, author={Perelygin, Vladislav and Voinov, Maxim A. and Marek, Antonin and Ou, Erkang and Krim, Jacqueline and Brenner, Donald and Smirnova, Tatyana I and Smirnov, Alex I}, year={2019}, month={Dec}, pages={29972–29985} }
 @article{rak_brenner_2019, title={Effect of water chemistry on the composition of oxides formed on stainless steel surfaces in light water reactors}, volume={526}, ISSN={["1873-4820"]}, DOI={10.1016/j.jnucmat.2019.151773}, abstractNote={Results of first-principles calculations have been combined with thermochemical data to evaluate the free energies of formation and the equilibrium composition of Cr-containing nickel ferrite spinel in contact with aqueous solution. Under conditions of solid-liquid equilibrium, with temperature, pH, and concentration of aqueous cations (Ni2+, Fe2+/3+, Cr3+) that are characteristic to operating light water reactors (LWRs), Cr is incorporated at the octahedral site of the spinel up to 12–14 at. %. The effects of temperature, pH, and concentration of aqueous species on the spinel composition are discussed.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Rak, Zs and Brenner, D. W.}, year={2019}, month={Dec} }
 @article{lim_rak_braun_rost_kotsonis_hopkins_maria_brenner_2019, title={Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations}, volume={125}, ISSN={["1089-7550"]}, DOI={10.1063/1.5080419}, abstractNote={It is shown using classical molecular dynamics simulations that phonon scattering from disorder in the interatomic forces introduced by charge transfer and not from mass disorder is needed to explain the thermal conductivity reduction experimentally measured that accompanies the addition of a sixth cation to the entropy stabilized oxide J14 [(Mg0.1Co0.1Ni0.1Cu0.1Zn0.1)O0.5]. The simulations were performed on five entropy-stabilized oxides, J14, and J14 plus Sc, Sn, Cr, or Ge in equi-molar cation proportions. Comparing the simulation results to predictions from the Bridgman equation using properties from the simulations suggests that despite phonon scattering from disorder in both atomic forces and mass, the thermal conductivity for these systems is still above an analytical limit for an amorphous structure.}, number={5}, journal={JOURNAL OF APPLIED PHYSICS}, author={Lim, M. and Rak, Zs. and Braun, J. L. and Rost, C. M. and Kotsonis, G. N. and Hopkins, P. E. and Maria, J. -P. and Brenner, D. W.}, year={2019}, month={Feb} }
 @article{acharya_pardue_su_smirnov_brenner_krim_2019, title={Nanotribological Performance Factors for Aqueous Suspensions of Oxide Nanoparticles and Their Relation to Macroscale Lubricity}, volume={7}, ISSN={["2075-4442"]}, url={https://doi.org/10.3390/lubricants7060049}, DOI={10.3390/lubricants7060049}, abstractNote={Quartz crystal microbalance (QCM) measurements of nanotribological properties of statistically diverse materials combinations of nanoparticles and substrate electrodes in aqueous suspensions are reported and compared to macroscale measurements of the same materials combinations for a subset of the nanoparticle combinations. Four ceramic nanoparticles, TiO2, SiO2, Al2O3, and maghemite (γ-Fe2O3) and ten substrate materials (Au, Al, Cr, Cu, Mo, Ni, Pt, SiO2, Al2O3, and SS304) were studied. The QCM technique was employed to measure frequency and motional resistance changes upon introduction of nanoparticles into the water surrounding its liquid-facing electrode. This series of experiments expanded prior studies that were often limited to a single nanoparticle - solid liquid combination. The variations in QCM response from one nanoparticle to another are observed to be far greater than the variation from one substrate to another, indicating that the nanoparticles play a larger role than the substrates in determining the frictional drag force levels. The results were categorized according to the direction of the frequency and motional resistance changes and candidate statistical performance factors for the datasets were generated. The performance factors were employed to identify associations between the QCM atomic scale results and the macroscale friction coefficient measurements. Macroscale measurements of friction coefficients for selected systems document that reductions (increases) in motional resistance to shear, as measured by the QCM, are linked to decreases (increases) in macroscale friction coefficients. The performance factors identified in the initial study therefore appear applicable to a broader set of statistically diverse samples. The results facilitate full statistical analyses of the data for identification of candidate materials properties or materials genomes that underlie the performance of nanoparticle systems as lubricants.}, number={6}, journal={LUBRICANTS}, publisher={MDPI AG}, author={Acharya, Biplav and Pardue, Tyler N. and Su, Liangliang and Smirnov, Alex I. and Brenner, Donald W. and Krim, Jacqueline}, year={2019}, month={Jun} }
 @article{rak_brenner_2019, title={Negative Surface Energies of Nickel Ferrite Nanoparticles under Hydrothermal Conditions}, volume={2019}, ISSN={["1687-4129"]}, DOI={10.1155/2019/5268415}, abstractNote={The formation of nickel ferrite (NiFe2O4) nanoparticles under hydrothermal conditions has been modeled using a method that combines results of first-principle calculations, elements of aqueous thermochemistry, and experimental free energies of formation. The calculations predict negative formation energies for the (111) surfaces and positive free energies for the formation of bulk nickel ferrite. Based on classical nucleation theory, the combination of the negative surface and positive bulk energies yields thermodynamically stable nickel ferrite nanoparticles with sizes between 30 and 150 nm in the temperature range of 300 to 400 K under alkaline conditions. The surface and bulk energetics as well as the stability of the nickel ferrite nanoparticle as a function of temperature and pH are discussed.}, journal={JOURNAL OF NANOMATERIALS}, author={Rak, Zs. and Brenner, D. W.}, year={2019}, month={Oct} }
 @article{harrington_gild_sarker_toher_rost_dippo_mcelfresh_kaufmann_marin_borowski_et al._2019, title={Phase stability and mechanical properties of novel high entropy transition metal carbides}, volume={166}, ISSN={["1873-2453"]}, DOI={10.1016/j.actamat.2018.12.054}, abstractNote={Twelve different equiatomic five-metal carbides of group IVB, VB, and VIB refractory transition metals are synthesized via high-energy ball milling and spark plasma sintering. Implementation of a newly developed ab initio entropy descriptor aids in selection of candidate compositions for synthesis of high entropy and entropy stabilized carbides. Phase formation and composition uniformity are analyzed via XRD, EDS, S/TEM-EDS, and EXAFS. Nine of the twelve candidates form true single-phase materials with the rocksalt (B1) structure when sintered at 2473 K and can therefore be investigated as high entropy carbides (HECs). The composition (V0.2Nb0.2Ta0.2Mo0.2W0.2)C is presented as a likely candidate for further investigation as an entropy stabilized carbide. Seven of the carbides are examined for mechanical properties via nanoindentation. The HECs show significantly enhanced hardness when compared to a rule of mixtures average of the constituent binary carbides and to the highest hardness of the binary constituents. The mechanical properties are correlated to the electronic structure of the solid solutions, offering a future route to tunability of the mechanical properties of carbide ceramics via exploration of a new complex composition space.}, journal={ACTA MATERIALIA}, author={Harrington, Tyler J. and Gild, Joshua and Sarker, Pranab and Toher, Cormac and Rost, Christina M. and Dippo, Olivia F. and McElfresh, Cameron and Kaufmann, Kevin and Marin, Eduardo and Borowski, Lucas and et al.}, year={2019}, month={Mar}, pages={271–280} }
 @article{acharya_seed_brenner_smirnov_krim_2019, title={Tuning friction and slip at solid-nanoparticle suspension interfaces by electric fields}, volume={9}, ISSN={["2045-2322"]}, url={http://dx.doi.org/10.1038/s41598-019-54515-1}, DOI={10.1038/s41598-019-54515-1}, abstractNote={Abstract}, number={1}, journal={SCIENTIFIC REPORTS}, author={Acharya, B. and Seed, C. M. and Brenner, D. W. and Smirnov, A. I. and Krim, J.}, year={2019}, month={Dec} }
 @article{braun_rost_lim_giri_olson_kotsonis_stan_brenner_maria_hopkins_2018, title={Charge-Induced Disorder Controls the Thermal Conductivity of Entropy-Stabilized Oxides}, volume={30}, ISSN={["1521-4095"]}, DOI={10.1002/adma.201805004}, abstractNote={Abstract}, number={51}, journal={ADVANCED MATERIALS}, author={Braun, Jeffrey L. and Rost, Christina M. and Lim, Mina and Giri, Ashutosh and Olson, David H. and Kotsonis, George N. and Stan, Gheorghe and Brenner, Donald W. and Maria, Jon-Paul and Hopkins, Patrick E.}, year={2018}, month={Dec} }
 @article{rak_maria_brenner_2018, title={Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study}, volume={217}, ISSN={["1873-4979"]}, DOI={10.1016/j.matlet.2018.01.111}, abstractNote={The local atomic configuration and the electronic structure of the octahedral Cu2+ centers in the entropy-stabilized oxides (ESOs), (MgCoNiZn)1−xCuxO (x = 0.13, 0.2, 0,.26), have been investigated using density functional theory. The calculated Cu–O bond lengths combined with the analysis of the electronic density of states indicate that ∼10% of the CuO6 octahedra in ESOs undergo Jahn-Teller (JT) compression. This unexpected behavior is likely related to the structural constraints imposed by the rocksalt lattice and reflects the competition between the regular octahedral environment preferred by the cations in the system and the JT distortion imposed by the Cu-centers. The orientation of the distortions appears to be random, in agreement with recent experimental results.}, journal={MATERIALS LETTERS}, author={Rak, Zs. and Maria, J. -P. and Brenner, D. W.}, year={2018}, month={Apr}, pages={300–303} }
 @article{rak_brenner_2018, title={First-principles investigation of diffusion and defect properties of Fe and Ni in Cr2O3}, volume={123}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.5013608}, DOI={10.1063/1.5013608}, abstractNote={Diffusion of Fe and Ni and the energetics of Fe- and Ni-related defects in chromium oxide (α–Cr2O3) are investigated using first-principles Density Functional Theory calculations in combination with the climbing-image nudged elastic band method. The orientations of the spin magnetic moments of the migrating ions are taken into account and their effects on migration barriers are examined. Several possible diffusion pathways were explored through interstitial and vacancy mechanisms, and it was found that the principal mode of ion transport in Cr2O3 is via vacancies. Both interstitial- and vacancy-mediated diffusions are anisotropic, with diffusion being faster in the z-direction. The energetics of defect formation indicates that the Ni-related defects are less stable than the Fe-related ones. This is consistent with Ni-diffusion being faster than Fe-diffusion. The results are compared with previous theoretical and experimental data and possible implications in corrosion control are discussed.}, number={15}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Rak, Zs. and Brenner, D. W.}, year={2018}, month={Apr}, pages={155105} }
 @article{sarker_harrington_toher_oses_samiee_maria_brenner_vecchio_curtarolo_2018, title={High-entropy high-hardness metal carbides discovered by entropy descriptors}, volume={9}, ISSN={["2041-1723"]}, DOI={10.1038/s41467-018-07160-7}, abstractNote={Abstract}, journal={NATURE COMMUNICATIONS}, author={Sarker, Pranab and Harrington, Tyler and Toher, Cormac and Oses, Corey and Samiee, Mojtaba and Maria, Jon-Paul and Brenner, Donald W. and Vecchio, Kenneth S. and Curtarolo, Stefano}, year={2018}, month={Nov} }
 @article{su_krim_brenner_2018, title={Interdependent Roles of Electrostatics and Surface Functionalization on the Adhesion Strengths of Nanodiamonds to Gold in Aqueous Environments Revealed by Molecular Dynamics Simulations}, volume={9}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/ACS.JPCLETT.8B01814}, DOI={10.1021/ACS.JPCLETT.8B01814}, abstractNote={Molecular dynamics simulations demonstrate that adhesion strengths as a function of charge for aqueous nanodiamonds (NDs) interacting with a gold substrate result from an interdependence of electrostatics and surface functionalization. The simulations reveal a water layer containing Na+ counterions between a negative ND with surface -COO- functional groups that is not present for a positively charged ND with -NH3+ functional groups. The closer proximity of the positive ND to the gold surface and the lack of cancelation of electrostatic interactions due to counterions and the water layer lead to an electrostatic adhesion force for the positive ND that is nearly three times larger than that of the negative ND. Prior interpretations of experimental tribological studies of ND-gold systems suggested that electrostatics or surface functionalization could be responsible for observed adhesion strength differences. The present work demonstrates how these two effects work together in determining adhesion for this system.}, number={15}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Su, Liangliang and Krim, Jacqueline and Brenner, Donald W.}, year={2018}, month={Jul}, pages={4396–4400} }
 @article{rak_brenner_2017, title={Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments}, volume={402}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2017.01.048}, abstractNote={The surface energetics of two austenitic stainless steel alloys (Type 304 and 316) and three Ni-based alloys (Alloy 600, 690, and 800) are investigated using theoretical methods within the density functional theory. The relative stability of the low index surfaces display the same trend for all alloys; the most closely packed orientation and the most stable is the (111), followed by the (100) and the (110) surfaces. Calculations on the (111) surfaces using various surface chemical and magnetic configurations reveal that Ni has the tendency to segregate toward the surface and Cr has the tendency to segregate toward the bulk. The magnetic frustration present on the (111) surfaces plays an important role in the observed segregation tendencies of Ni and Cr. The stability of the (111) surfaces in contact with aqueous solution are evaluated as a function of temperature, pH, and concentration of aqueous species. The results indicate that the surface stability of the alloys decrease with temperature and pH, and increase slightly with concentration. Under conditions characteristic to an operating pressurized water reactor, the Ni-based alloy series appears to be of better quality than the stainless steel series with respect to corrosion resistance and release of aqueous species when in contact with aqueous solutions.}, journal={APPLIED SURFACE SCIENCE}, author={Rak, Zs. and Brenner, D. W.}, year={2017}, month={Apr}, pages={108–113} }
 @article{li_bucholz_peterson_reich_russ_brenner_2017, title={How predictable is plastic damage at the atomic scale?}, volume={110}, ISSN={0003-6951 1077-3118}, url={http://dx.doi.org/10.1063/1.4977420}, DOI={10.1063/1.4977420}, abstractNote={The title of this letter implies two questions: To what degree is plastic damage inherently predictable at the atomic scale, and can this predictability be quantified? We answer these questions by combining image analysis with molecular dynamics (MD) simulation to quantify similarities between atomic structures of plastic damage in a database of strained copper bi-crystals. We show that a manifold of different outcomes can originate ostensibly from the same initial structure, but that with this approach complex plastic damage within this manifold can be statistically connected to the initial structure. Not only does this work introduce a powerful approach for analyzing MD simulations of a complex plastic damage but also provides a much needed and critical framework for analyzing and organizing atomic-scale microstructural databases.}, number={9}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Li, D. and Bucholz, E. W. and Peterson, G. and Reich, B. J. and Russ, J. C. and Brenner, D. W.}, year={2017}, month={Feb}, pages={091902} }
 @article{rost_rak_brenner_maria_2017, title={Local structure of the MgxNixCoxCuxZnxO(x=0.2) entropy-stabilized oxide: An EXAFS study}, volume={100}, ISSN={["1551-2916"]}, DOI={10.1111/jace.14756}, abstractNote={Abstract}, number={6}, journal={JOURNAL OF THE AMERICAN CERAMIC SOCIETY}, author={Rost, Christina M. and Rak, Zsolt and Brenner, Donald W. and Maria, Jon-Paul}, year={2017}, month={Jun}, pages={2732–2738} }
 @article{peterson_li_reich_brenner_2017, title={Spatial prediction of crystalline defects observed in molecular dynamic simulations of plastic damage}, volume={44}, ISSN={["1360-0532"]}, DOI={10.1080/02664763.2016.1221915}, abstractNote={ABSTRACT Molecular dynamic computer simulation is an essential tool in materials science to study atomic properties of materials in extreme environments and guide development of new materials. We propose a statistical analysis to emulate simulation output with the ultimate goal of efficiently approximating the computationally intensive simulation. We compare several spatial regression approaches including conditional autoregression (CAR), discrete wavelets transform (DWT), and principle components analysis (PCA). The methods are applied to simulation of copper atoms with twin wall and dislocation loop defects, under varying tilt tension angles. We find that CAR and DWT yield accurate results but fail to capture extreme defects, yet PCA better captures defect structure.}, number={10}, journal={JOURNAL OF APPLIED STATISTICS}, author={Peterson, Geoffrey Colin L. and Li, Dong and Reich, Brian J. and Brenner, Donald}, year={2017}, pages={1761–1784} }
 @article{li_reich_brenner_2017, title={Statistical and image analysis for characterizing simulated atomic-scale damage in crystals}, volume={135}, ISSN={["1879-0801"]}, DOI={10.1016/j.commatsci.2017.03.054}, abstractNote={While molecular dynamics simulations have been used for decades to study structure and formation mechanisms of plastic damage in crystals, the analytical tools needed to characterize collections of plastic defects have been limited. Here we demonstrate the use of two methods, spatial cross-correlations (CC) and Linear Discriminate Analysis (LDA), to analyze and compare plastic damage profiles among molecular dynamics simulations in which damage was created by straining bi-crystals containing symmetric tilt grain boundaries with different tilt angles. Two potentials were used, one representing Cu and one representing Ag, and two coarse-grained descriptors for different types of crystal damage were used, averaged central symmetry parameters (CSP) and atomic hydrostatic stress (HS). We find that in general the CSP is a more accurate descriptor than HS for both analysis methods, and for data base sizes of about 30 or more simulations per tilt angle, the LDA does considerably better in predicting angle and material than the CC method. For example, at the largest data base size of 50 simulations per tilt angle and using the average CSP values, the LDA predicts the exact initial tilt angle and material type for 92% of the simulations, while the CC approach drops to 58%. If the average HS is used instead of the average CSP, the LDA and CC predictions drop to 63% and 32%, respectively. These results point to a number of possible applications of this method, for example in quantifying how the range of damage for a set of strained systems may depend on strain rate or temperature, or quantifying similarities between complex damage from processes such as indentation and energetic ion bombardment.}, journal={COMPUTATIONAL MATERIALS SCIENCE}, author={Li, D. and Reich, B. J. and Brenner, D. W.}, year={2017}, month={Jul}, pages={119–126} }
 @article{li_reich_brenner_2017, title={Using spatial cross-correlation image analysis to characterize the influence of strain rate on plastic damage in molecular dynamics simulations}, volume={25}, number={7}, journal={Modelling and Simulation in Materials Science and Engineering}, author={Li, D. and Reich, B. J. and Brenner, D. W.}, year={2017} }
 @article{rak_rost_lim_sarker_toher_curtarolo_maria_brenner_2016, title={Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations}, volume={120}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.4962135}, DOI={10.1063/1.4962135}, abstractNote={Density functional theory calculations were carried out for three entropic rocksalt oxides, (Mg0.1Co0.1Ni0.1Cu0.1Zn0.1)O0.5, termed J14, and J14 + Li and J14 + Sc, to understand the role of charge neutrality and electronic states on their properties, and to probe whether simple expressions may exist that predict stability. The calculations predict that the average lattice constants of the ternary structures provide good approximations to that of the random structures. For J14, Bader charges are transferable between the binary, ternary, and random structures. For J14 + Sc and J14 + Li, average Bader charges in the entropic structures can be estimated from the ternary compositions. Addition of Sc to J14 reduces the majority of Cu, which show large displacements from ideal lattice sites, along with reduction of a few Co and Ni cations. Addition of Li to J14 reduces the lattice constant, consistent with experiment, and oxidizes some of Co as well as some of Ni and Cu. The Bader charges and spin-resolved density of states (DOS) for Co+3 in J14 + Li are very different from Co+2, while for Cu and Ni the Bader charges form continuous distributions and the two DOS are similar for the two oxidation states. Experimental detection of different oxidation states may therefore be challenging for Cu and Ni compared to Co. Based on these results, empirical stability parameters for these entropic oxides may be more complicated than those for non-oxide entropic solids.}, number={9}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Rak, Zs. and Rost, C. M. and Lim, M. and Sarker, P. and Toher, C. and Curtarolo, S. and Maria, J.-P. and Brenner, D. W.}, year={2016}, month={Sep}, pages={095105} }
 @article{rak_o'brien_shin_andersson_stanek_brenner_2016, title={Theoretical assessment of bonaccordite formation in pressurized water reactors}, volume={474}, ISSN={["1873-4820"]}, DOI={10.1016/j.jnucmat.2016.02.016}, abstractNote={The free energy of formation of bonaccordite (Ni2FeBO5) as a function of temperature has been calculated using a technique that combines first principles calculations with experimental free energies of formation of aqueous species. The results suggest that bonaccordite formation from aqueous metal ions (Ni2+ andFe3+) and boric acid is thermodynamically favorable at elevated temperature and pH that have been predicted to exist at the CRUD-clad interface in deposits thicker than 60 μm.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Rak, Zs and O'Brien, C. J. and Shin, D. and Andersson, A. D. and Stanek, C. R. and Brenner, D. W.}, year={2016}, month={Jun}, pages={62–64} }
 @article{rak_o'brien_brenner_andersson_stanek_2016, title={Understanding the Atomic-Level Chemistry and Structure of Oxide Deposits on Fuel Rods in Light Water Nuclear Reactors Using First Principles Methods}, volume={68}, ISSN={["1543-1851"]}, DOI={10.1007/s11837-016-2102-z}, number={11}, journal={JOM}, author={Rak, Zs. and O'Brien, C. J. and Brenner, D. W. and Andersson, D. A. and Stanek, C. R.}, year={2016}, month={Nov}, pages={2912–2921} }
 @article{brenner_lu_christopher j. o'brien_bucholz_rak_2015, title={A particle assembly/constrained expansion (PACE) model for the formation and structure of porous metal oxide deposits on nuclear fuel rods in pressurized light water reactors}, volume={457}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84915820676&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2014.11.061}, abstractNote={A new model is proposed for the structure and properties of porous metal oxide scales (aka Chalk River Unidentified Deposits (CRUD)) observed on the nuclear fuel rod cladding in Pressurized Water Reactors (PWR). The model is based on the thermodynamically-driven expansion of agglomerated octahedral nickel ferrite particles in response to pH and temperature changes in the CRUD. The model predicts that porous nickel ferrite with internal {1 1 1} surfaces is a thermodynamically stable structure under PWR conditions even when the free energy of formation of bulk nickel ferrite is positive. This explains the pervasive presence of nickel ferrite in CRUD, observed CRUD microstructures, why CRUD maintains its porosity, and variations in porosity within the CRUD observed experimentally. This model is a stark departure from decades of conventional wisdom and detailed theoretical analysis of CRUD chemistry, and defines new research directions for model validation, and for understanding and ultimately controlling CRUD formation.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Brenner, Donald W. and Lu, Shijing and Christopher J. O'Brien and Bucholz, Eric W. and Rak, Zsolt}, year={2015}, month={Feb}, pages={209–212} }
 @article{rak_bucholz_brenner_2015, title={Defect formation in aqueous environment: Theoretical assessment of boron incorporation in nickel ferrite under conditions of an operating pressurized-water nuclear reactor (PWR)}, volume={461}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84925834410&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2015.03.038}, abstractNote={A serious concern in the safety and economy of a pressurized water nuclear reactor is related to the accumulation of boron inside the metal oxide (mostly NiFe2O4 spinel) deposits on the upper regions of the fuel rods. Boron, being a potent neutron absorber, can alter the neutron flux causing anomalous shifts and fluctuations in the power output of the reactor core. This phenomenon reduces the operational flexibility of the plant and may force the down-rating of the reactor. In this work an innovative approach is used to combine first-principles calculations with thermodynamic data to evaluate the possibility of B incorporation into the crystal structure of NiFe2O4, under conditions typical to operating nuclear pressurized water nuclear reactors. Analyses of temperature and pH dependence of the defect formation energies indicate that B can accumulate in NiFe2O4 as an interstitial impurity and may therefore be a major contributor to the anomalous axial power shift observed in nuclear reactors. This computational approach is quite general and applicable to a large variety of solids in equilibrium with aqueous solutions.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Rak, Zs. and Bucholz, E. W. and Brenner, D. W.}, year={2015}, month={Jun}, pages={350–356} }
 @article{rak_brenner_2015, title={Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb3AuGe2In3}, volume={95}, ISSN={["1478-6443"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84936847188&partnerID=MN8TOARS}, DOI={10.1080/14786435.2015.1052859}, abstractNote={First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and . Calculations indicate that YbAuIn is an intermediate valent system with one Yb 4f state pinned to the Fermi level, while is closer to integer valency with all Yb 4f states occupied. Structural relaxations performed on LaAuIn and LuAuIn analogues reveal that expansion of the c-parameter in is attributable to larger size of the divalent Yb compared with intermediate valent Yb.}, number={20}, journal={PHILOSOPHICAL MAGAZINE}, author={Rak, Zs. and Brenner, D. W.}, year={2015}, month={Jul}, pages={2167–2174} }
 @article{lu_mily_irving_maria_brenner_2015, title={New Method for Extracting Diffusion-Controlled Kinetics from Differential Scanning Calorimetry: Application to Energetic Nanostructures}, volume={119}, ISSN={1932-7447 1932-7455}, url={http://dx.doi.org/10.1021/ACS.JPCC.5B03317}, DOI={10.1021/ACS.JPCC.5B03317}, abstractNote={A new expression is derived for interpreting differential scanning calorimetry curves for solid-state reactions with diffusion-controlled kinetics. The new form yields an analytic expression for temperature at the maximum peak height that is similar to a Kissinger analysis, but that explicitly accounts for laminar, cylindrical, and spherical multilayer system geometries. This expression was used to analyze two reactive multilayer nanolaminate systems, a Zr/CuO thermite and an Ni/Al aluminide, that include systematically varied layer thicknesses. This new analysis scales differential scanning calorimetry (DSC) peak temperatures against sample geometry, which leads to geometry-independent inherent activation energies and prefactors. For the Zr/CuO system, the DSC data scale with the square of the bilayer thickness, while, for the Ni/Al system, the DSC data scale with the thickness. This suggests distinct reaction mechanisms between these systems.}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Lu, Shijing and Mily, Edward J. and Irving, Douglas L. and Maria, Jon-Paul and Brenner, Donald W.}, year={2015}, month={Jun}, pages={150610143303004} }
 @article{brenner_shenderova_2015, title={Theory and modelling of diamond fracture from an atomic perspective}, volume={373}, number={2038}, journal={Philosophical Transactions. Mathematical, Physical, and Engineering Sciences.}, author={Brenner, D. W. and Shenderova, O. A.}, year={2015} }
 @article{liu_leininger_koolivand_smirnov_shenderova_brenner_krim_2015, title={Tribological properties of nanodiamonds in aqueous suspensions: effect of the surface charge}, volume={5}, ISSN={["2046-2069"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84942156290&partnerID=MN8TOARS}, DOI={10.1039/c5ra14151f}, abstractNote={The sign of nanodiamond surface charge is discovered to profoundly impact friction at both nanometer and macroscopic scales.}, number={96}, journal={RSC ADVANCES}, author={Liu, Zijian and Leininger, Dustin and Koolivand, Amir and Smirnov, Alex I. and Shenderova, Olga and Brenner, Donald W. and Krim, Jacqueline}, year={2015}, pages={78933–78940} }
 @article{nunn_mahbooba_ivanov_ivanov_brenner_shenderova_2015, title={Tribological properties of polyalphaolefin oil modified with nanocarbon additives}, volume={54}, ISSN={["1879-0062"]}, DOI={10.1016/j.diamond.2014.09.003}, abstractNote={Enhancing the tribological properties and performance of lubricants with nanoparticle additives is an active area of research. Results of block-on-ring experiments examining tribological properties of polyalphaolefin (PAO) oil containing small amount of nanocarbon additives are reported in this study. Comparative analysis of coefficient of friction (COF) and wear was performed for PAO oil containing nanodiamond particles, onion-like carbon (OLC), single/multiwall carbon nanotubes (SWNT/MWNT) or nanographene platelets (NGPs). The performance of PAO oil samples containing nanodiamond additives was considerably different from those containing sp2 nanocarbon additives. The presence of sp2 nanocarbons reduced the COF of PAO by ~ 8–12 times. This effect on the COF was accompanied by a reduction in wear with the addition of carbon nanotubes and NGP; however, the wear was slightly increased in the presence of OLC. The presence of nanodiamond reduced the COF by ~ 70×, and the wear was significantly increased. The performance of nanocarbon particles in PAO in combination with molybdenum dialkyldithiophosphate (MoDDP) was also investigated. The combination of polishing capability of nanodiamonds with the protective action of MoDDP resulted in the reduction of both wear and COF as compared to pure PAO. In contrast, the combination of sp2 nanocarbons with MoDDP caused degradation of the PAO lubrication performance.}, journal={DIAMOND AND RELATED MATERIALS}, author={Nunn, N. and Mahbooba, Z. and Ivanov, M. G. and Ivanov, D. M. and Brenner, D. W. and Shenderova, O.}, year={2015}, month={Apr}, pages={97–102} }
 @article{christopher j. o'brien_rak_brenner_2014, title={Calculated Stability and Structure of Nickel Ferrite Crystal Surfaces in Hydrothermal Environments}, volume={118}, ISSN={["1932-7447"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84896339695&partnerID=MN8TOARS}, DOI={10.1021/jp5002308}, abstractNote={A comprehensive theoretical investigation of nickel ferrite (NiFe2O4) surfaces is undertaken to understand the structure and stability of nanocrystallites that would be present under conditions of hydrothermal synthesis (HTS). In particular, the focus is on conditions characteristic to an operating pressurized water nuclear reactor (PWR). Solid–liquid equilibrium is assumed between bulk nickel ferrite and the aqueous environment saturated with respect to nickel ferrite. A theoretical framework is developed in which the surface energies are evaluated in terms of concentrations of aqueous metal cations, pH, temperature, and pressure. The energies of the bare and water terminated surfaces are calculated and discussed. Surfaces that have more metal cations exposed are found to be more stable. Water adsorption on the nickel ferrite surfaces is an exothermic process, with the magnitude of exothermicity decreasing as a function of temperature. At temperatures relevant to operating PWRs, the energy gain due to wa...}, number={10}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Christopher J. O'Brien and Rak, Zs and Brenner, Donald W.}, year={2014}, month={Mar}, pages={5414–5423} }
 @article{o'brien_rak_bucholz_brenner_2014, title={First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant}, volume={454}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84906355696&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2014.07.049}, abstractNote={Thermodynamic calculations that combine experimental data with the results of first principles calculations yield negative free energies for {1 1 1} surfaces of nickel ferrite for the temperature, pressure and ion concentrations typical of Pressurized Light Water Reactor (PWR) coolant. When combined with a positive bulk free energy of formation, the negative surface energies predict that thermodynamically-stable octahedral nickel ferrite particles with diameters of ∼50 nm should be present in PWR coolant during operation. These particles would not be removed by mixed bed demineralizers and would be below the filter pore sizes typically used in Chemical and Volume Control Systems. The calculations also predict that these particles are not thermodynamically stable in coolant under ambient conditions. Based on these results it is proposed that solvated nickel ferrite particles, which are predicted to be stable and likely long-lived in PWR primary coolant, contribute to the nucleation of metal oxide scale on PWR fuel rod cladding and that conventional methods for purifying the primary coolant may be ineffective in removing these species.}, number={1-3}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={O'Brien, C. J. and Rak, Zs. and Bucholz, E. W. and Brenner, D. W.}, year={2014}, month={Nov}, pages={77–80} }
 @article{rak_o'brien_brenner_2014, title={First-principles investigation of boron defects in nickel ferrite spinel}, volume={452}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84903142361&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2014.05.031}, abstractNote={The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on nuclear reactor fuel rods is a major technological problem with important safety and economical implications. In this work, the electronic structure of nickel ferrite spinel has been investigated using first-principles methods, and the theoretical results have been combined with experimental data to analyze B incorporation into the spinel structure of NFO. Under thermodynamic solid–solid equilibrium between NFO and atomic reservoirs of Ni and Fe, our calculations predict that the incorporation of B into the NFO structure is unfavorable. The main factors that limit B incorporation are the narrow stability domain of NFO and the precipitation of B2O3, Fe3BO5, and Ni3B2O6 compounds as secondary phases. The B incorporation energies depend sensitively on the electron chemical potential (EF) and the charge state of the defect. In n-type NFO, the most stable defect is the Ni vacancy VNi2- while in p-type material lowest the formation energy belongs to the interstitial B occupying a tetrahedrally coordinated site BT2+. Because of these limiting conditions it is more thermodynamically favorable for B to form secondary phases with Fe, Ni and O (e.g. B2O3, Fe3BO5, and Ni3B2O6) than it is to form point defects in NFO.}, number={1-3}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Rak, Zs and O'Brien, C. J. and Brenner, D. W.}, year={2014}, month={Sep}, pages={446–452} }
 @misc{brenner_2013, title={Challenges to marrying atomic and continuum modeling of materials}, volume={17}, ISSN={["1879-0348"]}, DOI={10.1016/j.cossms.2013.07.005}, abstractNote={As the engineering and characterization of bulk materials has progressed down to the nanometer scale, atomic-level modeling has moved from the realm of chemistry and physics to become an important tool for mechanical and materials engineers. However, connecting even the largest atomic simulations currently carried out in three dimensions to full engineering scales is a major challenge. The purpose of this brief article is to comment on these challenges and on the future of approaches that marry atomic and continuum modeling with the goal of increasing the spatial domain accessible to molecular modeling of the mechanical properties of materials.}, number={6}, journal={CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE}, author={Brenner, Donald W.}, year={2013}, month={Dec}, pages={257–262} }
 @article{o’brien_rák_brenner_2013, title={Free energies of (Co, Fe, Ni, Zn) Fe 2 O 4 spinels and oxides in water at high temperatures and pressure from density functional theory: results for stoichiometric NiO and NiFe2O4surfaces}, volume={25}, ISSN={0953-8984 1361-648X}, url={http://dx.doi.org/10.1088/0953-8984/25/44/445008}, DOI={10.1088/0953-8984/25/44/445008}, abstractNote={A set of effective chemical potentials (ECPs) are derived that connect energies of (Co, Fe, Ni, Zn)Fe2O4 spinels and oxides calculated at 0 K from density functional theory (DFT) to free energies in high temperature and pressure water. The ECPs are derived and validated by solving a system of linear equations that combine DFT and experimental free energies for NiO, ZnO, Fe2O3, Fe3O4, FeO(OH), CoFe2O4, ZnFe2O4, NiFe2O4 and H2O. To connect to solution phase chemistry, a set of ECPs are also derived for solvated Ni2+, Zn2+, Fe2+ and Fe3+ ions using an analogous set of linear equations and the solid ECPs. The ECPs are used to calculate free energies of low index stoichiometric surfaces of nickel oxide (NiO) and nickel ferrite (NiFe2O4) in water as a function of temperature from 300 to 600 K at a pressure of 155 bar. Surface denuding at high temperatures is predicted, the implications of which for the formation of oxide corrosion products on heat transfer surfaces in light-water nuclear reactors are discussed.}, number={44}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={O’Brien, C J and Rák, Z and Brenner, D W}, year={2013}, month={Oct}, pages={445008} }
 @article{o'brien_rak_brenner_2013, title={Free energies of (Co, Fe, Ni, Zn)Fe2O4 spinels and oxides in water at high temperatures and pressure from density functional theory: results for stoichiometric NiO and NiFe2O4 surfaces}, volume={25}, number={44}, journal={Journal of Physics. Condensed Matter}, author={O'Brien, C. J. and Rak, Z. and Brenner, D. W.}, year={2013} }
 @article{dongare_lamattina_irving_rajendran_zikry_brenner_2012, title={An angular-dependent embedded atom method (A-EAM) interatomic potential to model thermodynamic and mechanical behavior of Al/Si composite materials}, volume={20}, ISSN={0965-0393 1361-651X}, url={http://dx.doi.org/10.1088/0965-0393/20/3/035007}, DOI={10.1088/0965-0393/20/3/035007}, abstractNote={A new interatomic potential is developed for the Al/Si system in the formulation of the recently developed angular-dependent embedded atom method (A-EAM). The A-EAM is formulated by combining the embedded atom method potential for Al with the Stillinger–Weber potential for Si. The parameters of the Al/Si cross-interactions are fitted to reproduce the structural energetics of Al/Si bulk alloys determined based on the results of density functional theory calculations and the experimentally observed mixing behavior of the AlSi liquid alloy at high temperatures. The ability to investigate the thermodynamic properties of the Al/Si system is demonstrated by computing the binary phase diagram of the Al–Si system as predicted by the A-EAM potential and comparing with that obtained using experiments. The ability to study the mechanical behavior of the Al/Si composite systems is demonstrated by investigating the micromechanisms related to dynamic failure of the Al/Si nanocomposites using MD simulations.}, number={3}, journal={Modelling and Simulation in Materials Science and Engineering}, publisher={IOP Publishing}, author={Dongare, Avinash M and LaMattina, Bruce and Irving, Douglas L and Rajendran, Arunachalam M and Zikry, Mohammed A and Brenner, Donald W}, year={2012}, month={Feb}, pages={035007} }
 @inbook{koch_brenner_2012, place={Boca Raton, FL}, edition={3rd}, title={Bulk Nanostructured Materials}, ISBN={9781439860168, 9781439860151}, booktitle={Handbook of Nanoscience, Engineering, and Technology}, publisher={CRC Press}, author={Koch, C.C. and Brenner, D.W.}, editor={Goddard, W. and Brenner, D. and Lyshevski, S. and Iafrate, G.Editors}, year={2012} }
 @article{gibson_luo_shenderova_koscheev_brenner_2012, title={Electrostatically mediated adsorption by nanodiamond and nanocarbon particles}, volume={14}, ISSN={["1572-896X"]}, DOI={10.1007/s11051-011-0700-9}, number={3}, journal={JOURNAL OF NANOPARTICLE RESEARCH}, author={Gibson, Natalie M. and Luo, Tzy-Jiun Mark and Shenderova, Olga and Koscheev, Alexey P. and Brenner, Donald W.}, year={2012}, month={Mar} }
 @article{adiga_brenner_2012, title={Stimuli-Responsive Polymer Brushes for Flow Control through Nanopores}, volume={3}, ISSN={2079-4983}, url={http://dx.doi.org/10.3390/jfb3020239}, DOI={10.3390/jfb3020239}, abstractNote={Responsive polymers attached to the inside of nano/micro-pores have attracted great interest owing to the prospect of designing flow-control devices and signal responsive delivery systems. An intriguing possibility involves functionalizing nanoporous materials with smart polymers to modulate biomolecular transport in response to pH, temperature, ionic concentration, light or electric field. These efforts open up avenues to develop smart medical devices that respond to specific physiological conditions. In this work, an overview of nanoporous materials functionalized with responsive polymers is given. Various examples of pH, temperature and solvent responsive polymers are discussed. A theoretical treatment that accounts for polymer conformational change in response to a stimulus and the associated flow-control effect is presented.}, number={2}, journal={Journal of Functional Biomaterials}, publisher={MDPI AG}, author={Adiga, Shashishekar P. and Brenner, Donald W.}, year={2012}, month={Mar}, pages={239–256} }
 @article{adiga_adiga_carpick_brenner_2012, title={The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations}, volume={1404}, ISSN={0272-9172 1946-4274}, url={http://dx.doi.org/10.1557/opl.2012.268}, DOI={10.1557/opl.2012.268}, abstractNote={ABSTRACT}, journal={MRS Proceedings}, publisher={Cambridge University Press (CUP)}, author={Adiga, Shashishekar P. and Adiga, Vivekananda P. and Carpick, Robert W. and Brenner, Donald W.}, year={2012} }
 @article{sinnott_brenner_2012, title={Three decades of many-body potentials in materials research}, volume={37}, ISSN={["1938-1425"]}, DOI={10.1557/mrs.2012.88}, abstractNote={Abstract}, number={5}, journal={MRS BULLETIN}, author={Sinnott, Susan B. and Brenner, Donald W.}, year={2012}, month={May}, pages={469–473} }
 @article{elkhodary_lee_sun_brenner_zikry_2011, title={Deformation mechanisms of an Omega precipitate in a high-strength aluminum alloy subjected to high strain rates}, volume={26}, ISSN={["0884-2914"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-80054905299&partnerID=MN8TOARS}, DOI={10.1557/jmr.2010.29}, abstractNote={Abstract}, number={4}, journal={JOURNAL OF MATERIALS RESEARCH}, author={Elkhodary, K. and Lee, W. and Sun, L. P. and Brenner, D. W. and Zikry, M. A.}, year={2011}, month={Feb}, pages={487–497} }
 @article{hu_brenner_shi_2011, title={Detonation Initiation from Spontaneous Hotspots Formed During Cook-Off Observed in Molecular Dynamics Simulations}, volume={115}, ISSN={["1932-7447"]}, DOI={10.1021/jp109583g}, abstractNote={Hotspots that form spontaneously during cook-off (a process in which an explosive is annealed) have been observed in 3D molecular dynamics simulations of a model energetic material. Hotspots that a...}, number={5}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Hu, Yanhong and Brenner, Donald W. and Shi, Yunfeng}, year={2011}, month={Feb}, pages={2416–2422} }
 @article{dongare_rajendran_lamattina_zikry_brenner_2011, title={Dynamic failure behavior of nanocrystalline Cu at atomic scales}, volume={24}, number={1}, journal={Computers Materials & Continua}, author={Dongare, A. M. and Rajendran, A. M. and LaMattina, B. and Zikry, M. A. and Brenner, D. W.}, year={2011}, pages={43–60} }
 @article{purohit_sun_shenderova_scattergood_brenner_2011, title={First-principles-based mesoscale modeling of the solute-induced stabilization of < 1 0 0 > tilt grain boundaries in an Al-Pb alloy}, volume={59}, ISSN={["1873-2453"]}, DOI={10.1016/j.actamat.2011.07.056}, abstractNote={A first-principles disclination structural units (DSUM) model was used to calculate the energies of 12 〈0 0 1〉 symmetric tilt grain boundaries in Al for a pure system and a system in which Pb atoms substitute for Al at one-half of the lattices sites along the interfacial plane. The grain boundaries are modeled as disclination dipole walls with energies given as a weighted sum of individual disclination energies determined from special low-sigma structures, elastic terms and disclination core energies. Predictions of the DSUM using the bulk Al shear modulus and Poisson’s ratio in the elastic and core energy terms are found to be comparable to energies for fully atomistic simulations calculated using a modified embedded-atom method (MEAM) potential. No relation between grain boundary energies in pure Al and the degree of stabilization due to Pb doping was found. The DSUM parameterized to density functional theory calculations predicts a ∼50% reduction in the energy anisotropy with respect to angle due to doping compared to the pure system, while MEAM calculations yield no appreciable reduction in the energy anisotropy.}, number={18}, journal={ACTA MATERIALIA}, author={Purohit, Y. and Sun, L. and Shenderova, O. and Scattergood, R. O. and Brenner, D. W.}, year={2011}, month={Oct}, pages={7022–7028} }
 @article{gibson_luo_brenner_shenderova_2011, title={Immobilization of mycotoxins on modified nanodiamond substrates}, volume={6}, ISSN={["1559-4106"]}, DOI={10.1116/1.3672489}, abstractNote={The effectiveness of modified nanodiamonds (NDs) for the adsorption of mycotoxins, aflatoxin B1 (AfB1) and ochratoxin A (OTA), are investigated in this paper. Binding and release mechanisms of the mycotoxins were addressed using an assortment of NDs modified by different surface treatments, including carboxylation, hydrogenation and hydroxylation, followed by isolating NDs of different sizes. Results indicate that AfB1 adsorption on NDs is directly related to aggregate size, whereas OTA adsorption is primarily centered upon electrostatic interactions that depend on the types of surface functional groups on the ND. Findings show that modified NDs with small aggregation sizes (~40 nm) have greater adsorption capacities for AfB1 than yeast cells walls and untreated NDs from various vendors, but comparable to activated charcoal. In OTA studies, positively charged NDs outperformed clay minerals, which are well-known and efficient sorbents for mycotoxins. Furthermore, ND adsorption capacities can be preserved in a wide range of pH.}, number={4}, journal={BIOINTERPHASES}, author={Gibson, N. M. and Luo, T. J. M. and Brenner, D. W. and Shenderova, O.}, year={2011}, month={Dec}, pages={210–217} }
 @misc{brenner_2011, title={Kenny B. Lipkowitz (ed): Reviews in computational chemistry, Volume 27}, volume={22}, ISSN={1040-0400 1572-9001}, url={http://dx.doi.org/10.1007/S11224-011-9867-Z}, DOI={10.1007/S11224-011-9867-Z}, number={6}, journal={Structural Chemistry}, publisher={Springer Science and Business Media LLC}, author={Brenner, Donald}, year={2011}, month={Sep}, pages={1397–1399} }
 @article{adiga_adiga_carpick_brenner_2011, title={Vibrational Properties and Specific Heat of Ultrananocrystalline Diamond: Molecular Dynamics Simulations}, volume={115}, ISSN={["1932-7455"]}, DOI={10.1021/jp207424m}, abstractNote={Ultrananocrystalline diamond (UNCD) has become a widely studied material with many potential applications in nanotechnology due to its attractive thermal, mechanical, and chemical properties. While several experimental techniques including Raman spectroscopy have been used to characterize the structural and dynamical properties of UNCD, a detailed understanding of the vibrational dynamics at the atomic level is still lacking. Here, using molecular dynamics simulations, we investigate the structure and dynamics of UNCD to elucidate the role of the grain boundary and interior atoms in detail. Our study considers a UNCD model of 4 nm average grain size, constructed using the Voronoi method. We analyzed the local structure and vibrational properties of the grain boundary and interior atoms. Further, we computed the specific heat of UNCD as a function of temperature from the vibrational spectra. We find that the specific heat of UNCD shows enhancements of approximately 20% over that of single-crystal diamond a...}, number={44}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Adiga, Shashishekar P. and Adiga, Vivekananda P. and Carpick, Robert W. and Brenner, Donald W.}, year={2011}, month={Nov}, pages={21691–21699} }
 @article{crill_ji_irving_brenner_padgett_2010, title={Atomic and multi-scale modeling of non-equilibrium dynamics at metal–metal contacts}, volume={18}, ISSN={0965-0393 1361-651X}, url={http://dx.doi.org/10.1088/0965-0393/18/3/034001}, DOI={10.1088/0965-0393/18/3/034001}, abstractNote={A coarse graining method that introduces Joule heating and improves heat transport in a classical molecular dynamics simulation is reviewed, and two example sets of simulations, opening of gold–gold nano-asperity contacts and nano-asperity sliding at loaded copper–aluminum interfaces are discussed. For the gold contact, dislocations nucleate from the edges of where the asperity contacts the substrates and move along the close-packed planes, resulting in stacking faults that form two subsurface Thompson tetrahedra. For a null voltage, a nanowire with a diameter much smaller than the initial contact area is created when the two tetrahedra are completed, and as the wire yields the partial dislocations retreat to the surface. Opening with Joule heating enhances dislocation mobility and intransient subsurface plasticity. Constant current simulations show melting and boiling of the nanowires depending on the voltage cap. Sliding of an aluminum asperity on copper with a null voltage shows dislocation formation in the copper and aluminum, while heating from an applied voltage eliminates damage in the copper. Sliding with a copper asperity enhances plastic damage in the copper substrate compared with the aluminum asperity, while Joule heating enhances aluminum pile-up in front of the copper asperity due to plowing.}, number={3}, journal={Modelling and Simulation in Materials Science and Engineering}, publisher={IOP Publishing}, author={Crill, J W and Ji, X and Irving, D L and Brenner, D W and Padgett, C W}, year={2010}, month={Mar}, pages={034001} }
 @article{dongare_rajendran_lamattina_zikry_brenner_2010, title={Atomic scale studies of spall behavior in nanocrystalline Cu}, volume={108}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.3517827}, DOI={10.1063/1.3517827}, abstractNote={The micromechanisms related to ductile failure during dynamic loading of nanocrystalline Cu are investigated in a series of large-scale molecular dynamics simulations. Void nucleation, growth, and coalescence is studied for a nanocrystalline Cu system with an average grain size of 6 nm under conditions of impact of a shock piston with velocities of 250, 500, 750, and 1000 m/s and compared to that observed in single crystal copper. Higher impact velocities result in higher strain rates and higher values of spall strengths for the metal as well as nucleation of larger number of voids in smaller times. For the same impact velocity, the spall strength of the nanocrystalline metal, however, is lower than that for single crystal copper. The results obtained for void nucleation and growth in nanocrystalline Cu for various impact velocities and for single crystal copper [001] suggests two distinct stages of evolution of voids. The first stage (I) corresponds to the fast nucleation of voids followed by the second stage (II) attributed to growth and coalescence of voids. The first stage is found to be dependent on the microstructure of the system as well as the shock pressure/strain rate, whereas, the second stage of void growth is independent of the strain rate and microstructure of the system and dependent only on the number of voids nucleated.}, number={11}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Dongare, Avinash M. and Rajendran, Arunachalam M. and LaMattina, Bruce and Zikry, Mohammed A. and Brenner, Donald W.}, year={2010}, month={Dec}, pages={113518} }
 @article{dongare_rajendran_lamattina_brenner_zikry_2010, title={Atomic-Scale Study of Plastic-Yield Criterion in Nanocrystalline Cu at High Strain Rates}, volume={41A}, ISSN={["1073-5623"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-77949270731&partnerID=MN8TOARS}, DOI={10.1007/s11661-009-0113-x}, number={2}, journal={METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE}, author={Dongare, A. M. and Rajendran, A. M. and Lamattina, B. and Brenner, D. W. and Zikry, M. A.}, year={2010}, month={Feb}, pages={523–531} }
 @article{purohit_sun_irving_scattergood_brenner_2010, title={Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al-Pb alloys}, volume={527}, ISSN={["0921-5093"]}, DOI={10.1016/j.msea.2009.11.034}, abstractNote={Abstract Segregation of impurities with limited solubilities to grain boundaries can slow or even eliminate grain growth in nanocrystalline materials. Due to a very limited miscibility Pb is a potential candidate for thermodynamically stabilizing nanocrystalline Al. To investigate this we have used atomic modeling to characterize the structure and energy of substitutional Pb defects in bulk Al, in Al bi-crystals and in an Al nanocrystal. Monte Carlo simulations using a modified embedded-atom method (MEAM) potential fit to the results of density functional theory (DFT) calculations predict the formation of Pb clusters, in agreement with prior experiments. In addition, the simulations show strong segregation of Pb atoms to grain boundaries, a result that supports prior suggestions that Pb is distributed along grain boundaries in nanocrystals created by ball milling. Analysis of the enthalpies for Pb defects using MEAM and DFT calculations suggests that Pb impurities can help stabilize nanocrystalline Al against grain growth.}, number={7-8}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Purohit, Y. and Sun, L. and Irving, D. L. and Scattergood, R. O. and Brenner, D. W.}, year={2010}, month={Mar}, pages={1769–1775} }
 @inbook{sinnott_heo_brenner_harrison_irving_2010, title={Computer Simulation of Nanometer-Scale Indentation and Friction'}, ISBN={9783642025242}, booktitle={Handbook of Nanotechnology, Third Edition}, publisher={New York:  Springer}, author={Sinnott, S. B. and Heo, S. J. and Brenner, D. W. and Harrison, J. A. and Irving, D. L.}, year={2010}, pages={955–1012} }
 @inproceedings{elkhodary_lee_cheeseman_sun_brenner_zikry_2010, title={Deformation of precipitate platelets in high strength aluminum alloys under high strain-rate compression}, booktitle={TMS 2010 139th Annual Meeting & Exhibition - Supplemental Proceedings, vol 2: Materials Characterization, Computation and Modeling and Energy}, author={Elkhodary, K. and Lee, W. and Cheeseman, B. and Sun, L. P. and Brenner, D. W. and Zikry, M. A.}, year={2010}, pages={47–52} }
 @article{gibson_luo_shenderova_choi_fitzgerald_brenner_2010, title={Fluorescent dye adsorption on nanocarbon substrates through electrostatic interactions}, volume={19}, ISSN={["1879-0062"]}, DOI={10.1016/j.diamond.2009.10.005}, abstractNote={Nanodiamonds (NDs) with modified surface functional groups and surface characteristics are an attractive model to understand adsorption mechanisms of molecules on substrates. The research described in this paper illustrates the binding mechanisms of fluorescent dyes to ND surfaces as these interactions are extremely useful in many biomedical ND applications. A thorough study of binding and release mechanisms was completed using an assortment of carbon based nanoparticles, including NDs, onion-like carbon, and single-wall nanohorns. Surface charge interactions were studied in combination with surface areas, configurations, and modifications in order to determine which is responsible for the largest adsorption capacity and strongest binding. Adsorption studies were carried out using UV–Vis measurements followed by maximum binding capacity determination using the Langmuir isotherm and related transform equations. Langmuir and transform calculations further reveal the specific surface area covered by adsorbents for select nanocarbon materials. In addition, cyclic voltammetry measurements confirm that dye adsorbed onto NDs exhibits equal electrochemical properties as in its unbound state.}, number={2-3}, journal={DIAMOND AND RELATED MATERIALS}, author={Gibson, N. M. and Luo, T. J. M. and Shenderova, O. and Choi, Y. J. and Fitzgerald, Z. and Brenner, D. W.}, year={2010}, pages={234–237} }
 @article{adiga_brenner_2010, title={Molecular Basis for Neurofilament Heavy Chain Side Arm Structure Modulation by Phosphorylation}, volume={114}, ISSN={["1932-7447"]}, DOI={10.1021/jp905671u}, abstractNote={The role of phosphorylation of neurofilament side arms in neurofilament transport and in several neuromuscular diseases is a topic of active research. However, owing to the lack of a secondary structure of the side arms, little is known about the precise nature of the structural modifications caused by this important post-translational modification. Here, we probe the effect of phosphorylation on the structure of the C-terminal domain of the human neurofilament heavy chain NFH using molecular dynamics simulations. Our study indicates that the unphosphorylated NFH side arm is unstructured and characterized by several flexible loops stabilized by salt bridges. Phosphorylation of multiple SER residues is shown to destabilize these bridges due to electrostatic repulsion and thereby increase side arm size. We demonstrate that phosphorylation acts locally by modulating intramolecular electrostatic interactions to cause global changes in the otherwise disordered side arm. Our findings have implications for under...}, number={12}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Adiga, Shashishekar P. and Brenner, Donald W.}, year={2010}, month={Apr}, pages={5410–5416} }
 @article{dongare_rajendran_lamattina_zikry_brenner_2010, title={Tension–compression asymmetry in nanocrystalline Cu: High strain rate vs. quasi-static deformation}, volume={49}, ISSN={0927-0256}, url={http://dx.doi.org/10.1016/j.commatsci.2010.05.004}, DOI={10.1016/j.commatsci.2010.05.004}, abstractNote={Large-scale molecular dynamics (MD) simulations are used to understand the yield behavior of nanocrystalline Ni and Cu with grain sizes ⩽10 nm at high strain rates. The calculated flow stress values at a strain rate of 109 s−1 suggest an asymmetry in the strength values in tension and compression with the nanocrystalline metal being stronger in compression than in tension. This tension–compression strength asymmetry is observed to decrease with a decrease in grain size of the nanocrystalline metal up to a grain size of 4 nm, after which, a further decrease in grain size results in an increase in the strength asymmetry. The effect of strain rate on the yield behavior of nanocrystalline metals as obtained from MD simulations is discussed and compared with that reported in the literature obtained by molecular statics simulations for quasi-static loading conditions.}, number={2}, journal={Computational Materials Science}, publisher={Elsevier BV}, author={Dongare, Avinash M. and Rajendran, Arunachalam M. and LaMattina, Bruce and Zikry, Mohammed A. and Brenner, Donald W.}, year={2010}, month={Aug}, pages={260–265} }
 @inproceedings{dongare_rajendran_lamattina_zikry_brenner_elert_furnish_anderson_proud_butler_2009, title={ATOMISTIC STUDIES OF VOID-GROWTH BASED YIELD CRITERIA IN SINGLE CRYSTAL CU AT HIGH STRAIN RATES}, volume={1195}, url={http://dx.doi.org/10.1063/1.3295254}, DOI={10.1063/1.3295254}, abstractNote={Dynamic fracture of ductile metals is attributed to the nucleation, growth, and coalescence of voids which eventually form the fracture surface. Large‐scale MD simulations are used to model void growth behavior in single crystal Cu at high strain rates. Yielding is studied for systems with various values of void fractions as well as combinations of loading conditions. The calculated yield surface of single crystal Cu for varying void fractions indicates the inability of traditional continuum models to predict void growth at high strain rates.}, publisher={AIP}, author={Dongare, A. M. and Rajendran, A. M. and LaMattina, B. and Zikry, M. A. and Brenner, D. W. and Elert, Mark and Furnish, Michael D. and Anderson, William W. and Proud, William G. and Butler, William T.}, year={2009}, pages={769–772} }
 @article{dongare_rajendran_lamattina_zikry_brenner_2009, title={Atomic scale simulations of ductile failure micromechanisms in nanocrystalline Cu at high strain rates}, volume={80}, ISSN={["1098-0121"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-70349914381&partnerID=MN8TOARS}, DOI={10.1103/physrevb.80.104108}, abstractNote={The micromechanisms related to ductile failure during dynamic loading of nanocrystalline Cu are investigated in a series of large-scale molecular-dynamics MD simulations. Void nucleation, growth, and coalescence are studied for a nanocrystalline Cu system with an average grain size of 6 nm under conditions of uniaxial tensile strain and triaxial tensile strain at a strain rate of 10 8 s �1 . The MD simulations of deformation of the nanocrystalline system under conditions of triaxial tensile stress show random nucleation of voids at grain boundaries and/or triple point junctions. The initial shape of the voids is nonspherical due to growth of the voids along the grain boundaries. Void growth is observed to occur by the creation of a shell of disordered atoms around the voids and not by nucleation of dislocations from the void surface. Void coalescence occurs by the shearing of the disordered regions in between the voids. The nucleation and growth of voids result in the relaxation of tensile stresses, after which growth of the voids is slower. The slower growth is accompanied by recrystallization of the surrounding disordered regions resulting in near-spherical shapes of the voids.}, number={10}, journal={PHYSICAL REVIEW B}, author={Dongare, Avinash M. and Rajendran, Arunachalam M. and LaMattina, Bruce and Zikry, Mohammed A. and Brenner, Donald W.}, year={2009}, month={Sep} }
 @article{dongare_rajendran_lamattina_zikry_brenner_2009, title={Atomistic studies of void-growth based yield criteria in single crystal Cu at high strain rates}, volume={1195}, journal={Shock compression of condensed matter - 2009, pts 1 and 2}, author={Dongare, A. M. and Rajendran, A. M. and LaMattina, B. and Zikry, M. A. and Brenner, D. W.}, year={2009}, pages={769–772} }
 @article{gibson_shenderova_luo_moseenkov_bondar_puzyr_purtov_fitzgerald_brenner_2009, title={Colloidal stability of modified nanodiamond particles}, volume={18}, ISSN={["1879-0062"]}, DOI={10.1016/j.diamond.2008.10.049}, abstractNote={Colloidal stability is one of the critical factors for the use of nanodiamonds as potential enterosorbents. Although nanodiamonds are believed to be a promising enterosorbent, colloidal stability in hydrosols of raw polydispersed nanodiamonds produced by detonation is typically low. Surface modification and fractionation significantly improves colloidal stability of nanodiamond suspensions within the physiological pH range. The modification of nanodiamonds can be completed either by physical means, i.e., plasma treatments, or by chemical methods. In the current paper an analysis of the colloidal stability of detonation nanodiamonds hydrosols, which have undergone different surface modifications, is presented based on zeta potential measurements and titration experiments.}, number={4}, journal={DIAMOND AND RELATED MATERIALS}, author={Gibson, N. and Shenderova, O. and Luo, T. J. M. and Moseenkov, S. and Bondar, V. and Puzyr, A. and Purtov, K. and Fitzgerald, Z. and Brenner, D. W.}, year={2009}, month={Apr}, pages={620–626} }
 @article{shi_huang_brenner_2009, title={Computational study of nanometer-scale self-propulsion enabled by asymmetric chemical catalysis}, volume={131}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.3153919}, DOI={10.1063/1.3153919}, abstractNote={We present a detailed analysis of the self-propulsion of a model nanometer-scale motor by reactive molecular dynamics simulations. The nanomotor is decorated with catalysts on only one side that promotes exothermic reactions of the surrounding fuel. Unidirectional drift of the nanomotor is observed that is superimposed on its Brownian motion. The motor response upon the application of external loads is also investigated and the thermodynamic efficiency is calculated. It is shown that the propulsion of our nanomotor can be understood by a momentum transfer model which is akin to rocket propulsion.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Shi, Yunfeng and Huang, Liping and Brenner, Donald W.}, year={2009}, month={Jul}, pages={014705} }
 @article{irving_padgett_brenner_2009, title={Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper-aluminum asperity contacts}, volume={17}, number={1}, journal={Modelling and Simulation in Materials Science and Engineering}, author={Irving, D. L. and Padgett, C. W. and Brenner, D. W.}, year={2009} }
 @article{sun_irving_zikry_brenner_2009, title={First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al vertical bar Omega interface in a Al-Cu-Mg-Ag alloy}, volume={57}, ISSN={["1873-2453"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-65849380009&partnerID=MN8TOARS}, DOI={10.1016/j.actamat.2009.04.006}, abstractNote={Density functional theory was used to characterize the atomic structure and bonding of the Al | Ω interface in a Al–Cu–Mg–Ag alloy. The most stable interfacial structure was found to be connected by Al–Al bonds with a hexagonal Al lattice on the surface of the Ω phase sitting on the vacant hollow sites of the Al {1 1 1} matrix plane. The calculations predict that when substituted separately for Al at this interface, Ag and Mg do not enhance the interface stability through chemical bonding. Combining Ag and Mg, however, was found to chemically stabilize this interface, with the lowest-energy structure examined being a bi-layer with Ag atoms adjacent to the Al matrix and Mg adjacent to the Ω phase. This study provides an atomic arrangement for the interfacial bi-layer observed experimentally in this alloy.}, number={12}, journal={ACTA MATERIALIA}, author={Sun, Lipeng and Irving, Douglas L. and Zikry, Mohammed A. and Brenner, D. W.}, year={2009}, month={Jul}, pages={3522–3528} }
 @article{elkhodary_sun_irving_brenner_ravichandran_zikry_2009, title={Integrated experimental, atomistic, and microstructurally based finite element investigation of the dynamic compressive behavior of 2139 aluminum}, volume={76}, number={5}, journal={Journal of Applied Mechanics: Transactions of the ASME}, author={Elkhodary, K. and Sun, L. P. and Irving, D. L. and Brenner, D. W. and Ravichandran, G. and Zikry, M. A.}, year={2009} }
 @article{irving_padgett_guo_mintmire_brenner_2009, title={Multiscale Modeling of Metal-Metal Contact Dynamics Under High Electromagnetic Stress: Timescales and Mechanisms for Joule Melting of Al-Cu Asperities}, volume={45}, ISSN={["0018-9464"]}, DOI={10.1109/tmag.2008.2008544}, abstractNote={An analysis and initial results from a multiscale continuum-atomistic simulation of the Joule heating and melting of Cu-Al asperity contacts is presented. An analytic expression is given for the time needed to reach the Al melting point for an asperity as a function of the voltage drop and the asperity contact area. The coupled continuum-atomistic simulations capture the initial stages of the formation of Al-Cu alloys that arises from the solvation of Cu atoms into the Al melt. Implications of these results for understanding contacts in electromagnetic launchers are discussed.}, number={1}, journal={IEEE TRANSACTIONS ON MAGNETICS}, author={Irving, Douglas L. and Padgett, Clifford W. and Guo, Yin and Mintmire, John W. and Brenner, Donald W.}, year={2009}, month={Jan}, pages={331–335} }
 @article{elkhodary_lee_cheeseman_sun_brenner_zikry_2009, title={The Effects of Precipitates and Mn-bearing Particles on the High Strain-Rate Compression of High Strength Aluminum}, volume={1225}, ISSN={0272-9172 1946-4274}, url={http://dx.doi.org/10.1557/proc-1225-hh04-08}, DOI={10.1557/proc-1225-hh04-08}, abstractNote={Abstract}, journal={MRS Proceedings}, publisher={Cambridge University Press (CUP)}, author={Elkhodary, Khalil Ibrahim and Lee, William and Cheeseman, Bryan and Sun, Lipeng and Brenner, Donald W and Zikry, Mohammed}, year={2009} }
 @inproceedings{dongare_rajendran_lamattina_zikry_brenner_2008, title={Atomic scale simulations of orientation of loading axis on the growth of voids at the onset of ductile failure in single crystal Cu}, volume={1137}, url={http://dx.doi.org/10.1557/proc-1137-ee08-09-w10-09}, DOI={10.1557/proc-1137-ee08-09-w10-09}, booktitle={Materials Research Society Symposium Proceedings}, publisher={Materials Research Society}, author={Dongare, Avinash M. and Rajendran, Arunachalam and LaMattina, Bruce and Zikry, Mohammed and Brenner, Donald W.}, year={2008}, pages={162–167} }
 @article{purohit_jang_irving_padgett_scattergood_brenner_2008, title={Atomistic modeling of the segregation of lead impurities to a grain boundary in an aluminum bicrystalline solid}, volume={493}, ISSN={["1873-4936"]}, DOI={10.1016/j.msea.2007.05.128}, abstractNote={Using Monte Carlo simulations, new insights into the atomic segregation of lead (Pb) impurities to a Σ5 〈1 0 0〉 {2 1 0} tilt aluminum (Al) grain boundary have been obtained. Interatomic interactions in the Al–Pb alloy system were described using a modified embedded atom method potential with parameters that fit to the results of density functional calculations. The simulations predict segregation of Pb impurities along the Al grain boundary prior to the formation of Pb clusters. Analyses of grain boundary energies for varying concentrations of Pb suggests that grain boundaries in Al can be thermodynamically stabilized by Pb impurities with respect to a dilute solid solution of Pb in Al.}, number={1-2}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Purohit, Y. and Jang, S. and Irving, D. L. and Padgett, C. W. and Scattergood, R. O. and Brenner, D. W.}, year={2008}, month={Oct}, pages={97–100} }
 @article{irving_padgett_brenner_2008, title={Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper–aluminum asperity contacts}, volume={17}, ISSN={0965-0393 1361-651X}, url={http://dx.doi.org/10.1088/0965-0393/17/1/015004}, DOI={10.1088/0965-0393/17/1/015004}, abstractNote={Atomic-level dynamics of Joule heating, melting and plastic dynamics at loaded nanometer-scale Cu and Al asperity contacts are modeled using an ad hoc coupling between a numerical solution to a heat transport equation, a virtual resistor network for describing electric current flow and a molecular dynamics simulation using the embedded atom method. Under constant voltage conditions the simulations demonstrate the formation of an Al melt that removes faceting from a Cu asperity via surface disordering at the melt–solid interface. Constant current simulations demonstrate initial disordering of both copper and aluminum at the interface. Flow from the aluminum melt increases the contact area, which lowers the resistance and drops the voltage to below that needed for melting. For the system with a loaded copper asperity, the interface recrystallizes and the dynamics transition from molten flow to plastic damage via dislocation emission. For an aluminum asperity, the asperity remains disordered after the voltage drop and no dislocation emission occurs into the copper or aluminum substrate.}, number={1}, journal={Modelling and Simulation in Materials Science and Engineering}, publisher={IOP Publishing}, author={Irving, D L and Padgett, C W and Brenner, D W}, year={2008}, month={Nov}, pages={015004} }
 @article{jang_purohit_irving_padgett_brenner_scattergood_2008, title={Influence of Pb segregation on the deformation of nanocrystalline Al: Insights from molecular simulations}, volume={56}, ISSN={["1359-6454"]}, DOI={10.1016/j.actamat.2008.05.024}, abstractNote={Molecular dynamics straining simulations using a two-dimensional columnar model were run for pure Al with grain sizes from 5 to 30 nm, and for 10 nm grain size Al–Pb alloys containing 1, 2 and 3 at.% Pb. Monte Carlo simulations showed that all the Pb atoms segregate to the grain boundaries. Pb segregation suppresses the nucleation of partial dislocations and twins during straining. At 3 at.% Pb, no dislocations or twins are observed throughout the straining history. It also appeared that Pb tends to segregate to the same locations in grain boundaries that were favorable for partial dislocation emission. Grain boundaries with Pb segregates were very robust against dissociation during straining compared to pure Al. The yield stress determined from stress–strain curves showed a decrease with increasing Pb content, supporting a similar observation for the hardness change measured on nanocrystalline Al–Pb alloys.}, number={17}, journal={ACTA MATERIALIA}, author={Jang, S. and Purohit, Y. and Irving, D. L. and Padgett, C. and Brenner, D. and Scattergood, R. O.}, year={2008}, month={Oct}, pages={4750–4761} }
 @article{shi_brenner_2008, title={Jetting and detonation initiation in shock induced collapse of nanometer-scale voids}, volume={112}, ISSN={["1932-7455"]}, DOI={10.1021/jp7119735}, abstractNote={Molecular dynamics simulations have been used to characterize the dynamics of the shock-induced asymmetric collapse of nanometer-scale voids in cubane nitrogen and to characterize how this dynamics couples with local chemistry to increase the shock sensitivity relative to homogeneous initiation. Mesoscopic-scale features of the void collapse correspond well to experimentally observed features of micrometer-scale bubble collapse, including a transition from single to double jetting with an increasing transverse void length. An analytic model is developed for the enhanced shock sensitivity as a function of void size and shape that reproduces the simulation results. At the atomic level, the simulations show vibrational up-pumping of molecules in the jet front because of collisions with the downstream wall followed by bi-molecular reactive dynamics from continued jet impact that triggers the onset of initiation. These results provide important new insights into the coupling of hydrodynamic void collapse and the enhanced shock sensitivity of energetic materials.}, number={16}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Shi, Yunfeng and Brenner, Donald W.}, year={2008}, month={Apr}, pages={6263–6270} }
 @article{irving_brenner_2008, title={MEMS Lubrication: An atomistic perspective of a bound+ mobile lubricant'}, volume={1052}, journal={Materials Research Society Symposium Proceedings}, author={Irving, D. L. and Brenner, D. W.}, year={2008}, pages={29–34} }
 @inproceedings{crill_irving_padgett_zikry_brenner_2008, title={Modeling the Effect of Varying Electrical Voltage on the Plastic Deformation of a Single Asperity in Hot-Switched RF MEMS Contacts}, volume={1137}, url={http://dx.doi.org/10.1557/proc-1137-ee10-15}, DOI={10.1557/proc-1137-ee10-15}, booktitle={Materials Research Society Symposium Proceedings}, publisher={Materials Research Society}, author={Crill, John Wesley. and Irving, Douglas and Padgett, Cliff and Zikry, Mohommed and Brenner, Don}, year={2008}, pages={185–190} }
 @article{shi_brenner_2008, title={Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive}, volume={112}, ISSN={["1520-6106"]}, DOI={10.1021/jp805690w}, abstractNote={Molecular dynamics simulations are used to model the shock loading of an interface with various degrees of nanometer scale faceting between an inert binder and an energetic crystal. The facets create regions of local compression that induce exothermic reaction that leads to local hotspots and an increased shock sensitivity to detonation. Two mechanisms for compression and hotspot formation are identified that depend on the shock impedance mismatch between the binder and energetic crystal, namely shock focusing and local compression of the facets. These results provide a possible explanation for why spherical RDX crystals in cast polymer-bonded explosives appear less shock sensitive than RDX with more faceted morphologies.}, number={47}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Shi, Yunfeng and Brenner, Donald W.}, year={2008}, month={Nov}, pages={14898–14904} }
 @article{jang_purohit_irving_padgett_brenner_scattergood_2008, title={Molecular dynamics simulations of deformation in nanocrystalline Al-Pb alloys}, volume={493}, ISSN={["0921-5093"]}, DOI={10.1016/j.msea.2007.05.130}, abstractNote={Abstract A modified embedded-atom method (MEAM) potential was developed and used for molecular dynamics (MD) straining simulations of Al–Pb alloys with a grain size of 10 nm and Pb content up to 3 at.%. Monte Carlo (MC) simulations done at 300 K indicated that all the Pb is segregated to the grain boundaries in these alloys. As the Pb content increases, partial dislocation nucleation at grain boundaries is suppressed, and the plastic strain is accommodated by mechanisms other than dislocation slip. The increasing Pb content was accompanied by a reduction in the yield and peak stress values.}, number={1-2}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Jang, S. and Purohit, Y. and Irving, D. and Padgett, C. and Brenner, D. and Scattergood, R. O.}, year={2008}, month={Oct}, pages={53–57} }
 @article{purohit_irving_scattergood_brenner_2008, title={Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy}, volume={1056E}, journal={Materials Research Society Symposium Proceedings}, author={Purohit, Y. and Irving, D. L. and Scattergood, R. O. and Brenner, D. W.}, year={2008}, pages={1056–HH01-105610} }
 @article{scattergood_koch_murty_brenner_2008, title={Strengthening mechanisms in nanocrystalline alloys}, volume={493}, ISSN={["0921-5093"]}, DOI={10.1016/j.msea.2007.04.132}, abstractNote={The mechanisms for strengthening nanocrystalline metals by alloy additions are reviewed and a new model for nano-particle strengthening by Orowan bypassing in nano-grains is proposed. Recent experimental results for three different nanocrystalline alloy systems, Fe–Pb, Fe–Al2O3 and Al–Pb are presented and analyzed in terms of non-equilibrium solid solution strengthening, nano-composite strengthening and Orowan particle strengthening, respectively. Conflicting alloy hardening and softening effects observed in Al–Pb appear to be the result of interplay between Orowan particle hardening and a softening mechanism due to grain-boundary segregation. Preliminary MD simulations support the latter suggestion.}, number={1-2}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Scattergood, R. O. and Koch, C. C. and Murty, K. L. and Brenner, D.}, year={2008}, month={Oct}, pages={3–11} }
 @article{rezvanian_brown_zikry_kingon_krim_irving_brenner_2008, title={The role of creep in the time-dependent resistance of Ohmic gold contacts in radio frequency microelectromechanical system devices}, volume={104}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.2953072}, DOI={10.1063/1.2953072}, abstractNote={It is shown that measured and calculated time-dependent electrical resistances of closed gold Ohmic switches in radio frequency microelectromechanical system (rf-MEMS) devices are well described by a power law that can be derived from a single asperity creep model. The analysis reveals that the exponent and prefactor in the power law arise, respectively, from the coefficient relating creep rate to applied stress and the initial surface roughness. The analysis also shows that resistance plateaus are not, in fact, limiting resistances but rather result from the small coefficient in the power law. The model predicts that it will take a longer time for the contact resistance to attain a power law relation with each successive closing of the switch due to asperity blunting. Analysis of the first few seconds of the measured resistance for three successive openings and closings of one of the MEMS devices supports this prediction. This work thus provides guidance toward the rational design of Ohmic contacts with enhanced reliabilities by better defining variables that can be controlled through material selection, interface processing, and switch operation.}, number={2}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Rezvanian, O. and Brown, C. and Zikry, M. A. and Kingon, A. I. and Krim, J. and Irving, D. L. and Brenner, D. W.}, year={2008}, month={Jul}, pages={024513} }
 @misc{hu_shenderova_brenner_2007, title={Carbon nanostructures: Morphologies and properties}, volume={4}, DOI={10.1166/jctn.2007.2307}, number={2}, journal={Journal of Computational and Theoretical Nanoscience}, author={Hu, Y. H. and Shenderova, O. A. and Brenner, D. W.}, year={2007}, pages={199–221} }
 @article{ma_zikry_ashamwi_brenner_2007, title={Hierarchical modeling of nanoindentation and microstructural evolution of face-centered cubic gold aggregates}, volume={22}, ISSN={["2044-5326"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-33947268483&partnerID=MN8TOARS}, DOI={10.1557/JMR.2007.0076}, abstractNote={A hierarchical computational method has been developed and used with a finite-element microstructurally based dislocation density multiple-slip crystalline formulation to predict how nanoindentation affects behavior in face-centered cubic crystalline aggregates at scales that span the molecular to the continuum level. Displacement profiles from molecular dynamics simulations of nanoindentation were used to obtain scaling relations, which are based on indented depths, grain-sizes, and grain aggregate distributions. These scaling relations are then used to coarsen grains in a microstructurally based finite-element formulation that accounts for dislocation density evolution, crystalline structures, and grain-sizes. This computational approach was validated with a number of experimental measurements pertaining to single gold crystals. This hierarchical model provides a methodology to link molecular level simulations with a microstructurally based finite element method formulation that can be used to ascertain inelastic effects, such as shear-slip distribution, pressure accumulation, and dislocation density and slip-rate evolution at physical scales that are commensurate with ductile behavior at the microstructural scale.}, number={3}, journal={JOURNAL OF MATERIALS RESEARCH}, author={Ma, Jeong Beom and Zikry, M. A. and Ashamwi, W. M. and Brenner, D. W.}, year={2007}, month={Mar}, pages={627–643} }
 @article{brenner_irving_kingon_krim_padgett_2007, title={Multiscale analysis of liquid lubrication trends from industrial machines to micro-electrical-mechanical systems}, volume={23}, ISSN={["0743-7463"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-34548529657&partnerID=MN8TOARS}, DOI={10.1021/la701280k}, abstractNote={An analytic multiscale expression is derived that yields conditions for effective liquid lubrication of oscillating contacts via surface flow over multiple time and length scales. The expression is a logistics function that depends on two quantities, the fraction of lubricant removed at each contact and a scaling parameter given by the logarithm of the ratio of the contact area to the product of the lubricant diffusion coefficient and the cycle time. For industrial machines the expression confirms the need for an oil mist. For magnetic disk drives, the expression predicts that existing lubricants are sufficient for next-generation data storage. For micro-electrical-mechanical systems, the expression predicts that a bound + mobile lubricant composed of tricresyl phosphate on an octadecyltrichlorosilane self-assembled monolayer will be effective only for temperatures greater than approximately 200 K and up to approximately MHz oscillation frequencies.}, number={18}, journal={LANGMUIR}, author={Brenner, D.W. and Irving, D.L. and Kingon, A.I. and Krim, Jacqueline and Padgett, C.W.}, year={2007}, month={Aug}, pages={9253–9257} }
 @article{shi_brenner_2007, title={Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics}, volume={127}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.2779877}, DOI={10.1063/1.2779877}, abstractNote={We present simulations of a model molecular solid of nitrogen cubane subject to thermal agitation and mechanical shock. A new approach, a reactive state summation potential, has been used to model nitrogen cubane dissociation. At elevated temperatures, the system decomposes to N2 mixed with a small amount of oligomeric nitrogen. When subject to shock loading the system detonates above some critical threshold after which a shock front is self-sustained by the energy release from chemical reactions at a constant intrinsic speed. This is the first example of a fully three-dimensional atomic simulation of a chemically-sustained detonation. The spatial confinement of the shock front results in longer chain intermediates than in the case of thermal decomposition, suggesting that shock intermediates can be structurally very different from the same material subject to comparable temperatures and pressures.}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Shi, Yunfeng and Brenner, Donald W.}, year={2007}, month={Oct}, pages={134503} }
 @article{puzyr_purtov_shenderova_luo_brenner_bondar_2007, title={The adsorption of aflatoxin B1 by detonation-synthesis nanodiamonds}, volume={417}, ISSN={["1607-6729"]}, DOI={10.1134/S1607672907060026}, number={1}, journal={DOKLADY BIOCHEMISTRY AND BIOPHYSICS}, author={Puzyr, A. P. and Purtov, K. V. and Shenderova, O. A. and Luo, M. and Brenner, D. W. and Bondar, V. S.}, year={2007}, month={Dec}, pages={299–301} }
 @article{adiga_brenner_2007, title={Toward designing smart nanovalves: Modeling of flow control through nanopores via the helix-coil transition of grafted polypeptide chains}, volume={40}, ISSN={["0024-9297"]}, DOI={10.1021/ma0617522}, abstractNote={Nanopores modified with stimuli-responsive polypeptide chains offer a smart flow-control mechanism. These unique materials have potential wide-ranging applications including smart drug delivery, bioimplants, and molecular machines. Here, we develop a continuum method to analyze flow control through nanopores grafted with polypeptide chains. The helix−coil transition of the polypeptide chains triggered by pH change enables flow regulation. The conformational transition is treated within the Zimm−Bragg model to determine the monomer density profile of the grafted layer inside a nanopore as a function of pH. The Brinkman equation for flow through porous materials is then used to calculate the flow rate. The results are compared with recent experiments in which pH-responsive water permeation through a poly(l-glutamic acid) grafted nanoporous membrane is achieved. The results establish that polymer statistical mechanics combined with a continuum porous layer treatment of flow through the polypeptide grafted na...}, number={4}, journal={MACROMOLECULES}, author={Adiga, Shashishekar P. and Brenner, Donald W.}, year={2007}, month={Feb}, pages={1342–1348} }
 @article{li_brenner_dong_sun_2006, title={Ab initio study of the role of entropy in the kinetics of acetylene production in filament-assisted diamond growth environments}, volume={110}, ISSN={["1520-5215"]}, DOI={10.1021/jp054914p}, abstractNote={We present a new theoretical strategy, ab initio rate constants plus integration of rate equations, that is used to characterize the role of entropy in driving high-temperature/low-pressure hydrocarbon chemical kinetics typical of filament-assisted diamond growth environments. Twelve elementary processes were analyzed that produce a viable pathway for converting methane in a feed gas to acetylene. These calculations clearly relate the kinetics of this conversion to the properties of individual species, demonstrating that (1) loss of translational entropy restricts addition of hydrogen (and other radical species) to unsaturated carbon-carbon bonds, (2) rotational entropy determines the direction of the rate-limiting abstraction reactions, and (3) the overall pathway is enhanced by high beta-scission reaction rates driven by translational entropy. These results suggest that the proposed strategy is likely applicable to understand gas-phase chemistry occurring in the systems of combustion and other chemical vapor depositions.}, number={1}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, author={Li, YX and Brenner, DW and Dong, X and Sun, CC}, year={2006}, month={Jan}, pages={132–140} }
 @misc{hu_shenderova_hu_padgett_brenner_2006, title={Carbon nanostructures for advanced composites}, volume={69}, ISSN={["1361-6633"]}, DOI={10.1088/0034-4885/69/6/R05}, abstractNote={Recent advances in the science and technology of composites utilizing carbon nanostructures are reviewed, including experimental results and modelling studies of composite properties and processing. Carbon nanotubes are emphasized, with other carbon nanostructures such as fullerenes, ultradispersed diamond clusters and diamond nanorods also being discussed.}, number={6}, journal={REPORTS ON PROGRESS IN PHYSICS}, author={Hu, Yanhong and Shenderova, Olga A. and Hu, Zushou and Padgett, Clifford W. and Brenner, Donald W.}, year={2006}, month={Jun}, pages={1847–1895} }
 @article{irving_brenner_2006, title={Diffusion on a self-assembled monolayer: Molecular modeling of a bound plus mobile lubricant}, volume={110}, ISSN={["1520-5207"]}, DOI={10.1021/jp0609840}, abstractNote={The diffusion of tricresyl phosphate molecules on an octadecyltrichlorosilane self-assembled monolayer (SAM) was characterized using molecular dynamics simulations. The simulations predict that when placed on the top of a close-packed SAM, the molecules remain mobile on the surface with an isotropic diffusion activation energy of approximately 9 kJ/mol. In contrast, an anisotropic barrier that results from chain tilt within the SAM is predicted for diffusion into a defect created by reducing the alkane chain length within a cylinderical region of the surface. Once in the defect, the molecules become trapped by embedding part of the molecule into the side of the SAM.}, number={31}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Irving, Douglas L. and Brenner, Donald W.}, year={2006}, month={Aug}, pages={15426–15431} }
 @article{li_brenner_2006, title={Influence of trace precursors on mass transport and growth rate during sublimation deposition of AlN crystal}, volume={100}, ISSN={0021-8979 1089-7550}, url={http://dx.doi.org/10.1063/1.2357423}, DOI={10.1063/1.2357423}, abstractNote={A parameter-free model using ab initio chemical potentials is developed to analyze transport and growth rate in sublimation deposition of AlN. The model predicts that spontaneous mass transport is limited by a chemical potential barrier, which in turn determines the range of effective source-crystal temperature drops. The contributions to the barrier from Al and N2, which are the dominant species in the gas phase, almost cancel so that the barrier is sensitive to trace species such as Al3N. This result explains the experimentally observed decrease in growth rate with increasing inlet pressure as being due to a decreasing Al3N concentration. Using first principles chemical potentials may present potential opportunities to study other practical systems in which trace species plays an important role but where transport coefficients have to be determined empirically. Examples include atmospheric transport of contaminants and photosynthetic assimilation of CO2.}, number={8}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Li, Yanxin and Brenner, Donald W.}, year={2006}, month={Oct}, pages={084901} }
 @article{abdelmaksoud_lee_padgett_irving_brenner_krim_2006, title={STM, QCM, and the windshield wiper effect: A joint theoretical-experimental study of adsorbate mobility and lubrication at high sliding rates}, volume={22}, ISSN={["0743-7463"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-34247572834&partnerID=MN8TOARS}, DOI={10.1021/la061797w}, abstractNote={We have observed that when mobile adsorbed films of benzene, tricresyl phosphate, and tertiary-butyl phenyl phosphate are present on the surface electrode of a quartz crystal microbalance (QCM), oscillation of the QCM produces clearer scanning tunneling microscope (STM) images of the electrode surface. This is in contrast to an immobile overlayer of iodobenzene, where oscillation of the QCM does not affect image quality. This observation is attributed to a "windshield wiper effect", where at MHz frequencies the tip motion maintains a region of the surface where the absorbate concentration is reduced, which leads to a clearer image. A straightforward model is presented that supports this conclusion and that provides guidelines for effective lubrication of contacts operating at MHz frequencies.}, number={23}, journal={LANGMUIR}, author={Abdelmaksoud, M. and Lee, S. M. and Padgett, C. W. and Irving, D. L. and Brenner, D. W. and Krim, J.}, year={2006}, month={Nov}, pages={9606–9609} }
 @article{padgett_shenderova_brenner_2006, title={Thermal conductivity of diamond nanorods: Molecular simulation and scaling relations}, volume={6}, ISSN={["1530-6992"]}, DOI={10.1021/nl060588t}, abstractNote={Thermal conductivities of diamond nanorods are estimated from molecular simulations as a function of radius, length, and degree of surface functionalization. While thermal conductivity is predicted to be lower than carbon nanotubes, their thermal properties are less influenced by surface functionalization, making them prime candidates for thermal management where heat transfer is facilitated by cross-links. A scaling relation based on phonon surface scattering is developed that reproduces the simulation results and experimental measurements on silicon nanowires.}, number={8}, journal={NANO LETTERS}, author={Padgett, Clifford W. and Shenderova, Olga and Brenner, Donald W.}, year={2006}, month={Aug}, pages={1827–1831} }
 @article{padgett_brenner_2005, title={A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations}, volume={31}, ISSN={["1029-0435"]}, DOI={10.1080/08927020500262614}, abstractNote={A hybrid atomistic-continuum method is presented for incorporating Joule heating into large-scale molecular dynamics (MD) simulations. When coupled to a continuum thermostat, the method allows resistive heating and heat transport in metals to be modeled without explicitly including electronic degrees of freedom. Atomic kinetic energies in a MD simulation are coupled via an ad hoc feedback loop to continuum current and heat transfer equations that are solved numerically on a finite difference grid (FDG). For resistive heating, the resistance in each region of the FDG is calculated from the experimental resistivity, atomic density, and average kinetic energy in the MD simulation. A network of resistors is established from which the potential at every FDG region is calculated given an applied voltage. The potential differences and the resistance between connected FDG regions are used to calculate the current between the two points and the heat generated from that current. This information is then added back into the atomic simulation. The method is demonstrated by simulating Joule heating and melting, along with associated changes in current, of single and bundles of metal nanowires, as well as a “pinched” wire under applied strain.}, number={11}, journal={MOLECULAR SIMULATION}, author={Padgett, CW and Brenner, DW}, year={2005}, month={Sep}, pages={749–757} }
 @article{schall_padgett_brenner_2005, title={Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations}, volume={31}, ISSN={["1029-0435"]}, DOI={10.1080/08927020512331336898}, abstractNote={An ad hoc thermostating procedure that couples a molecular dynamics (MD) simulation and a numerical solution to the continuum heat flow equation is presented. The method allows experimental thermal transport properties to be modeled without explicitly including electronic degrees of freedom in a MD simulation. The method is demonstrated using two examples, heat flow from a constant temperature silver surface into a single crystal bulk, and a tip sliding along a silver surface. For the former it is shown that frictional forces based on the Hoover thermostat applied locally to grid regions of the simulation are needed for effective feedback between the atomistic and continuum equations. For fast tip sliding the thermostat results in less surface heating, and higher frictional and normal forces compared to the same simulation without the thermostat.}, number={4}, journal={MOLECULAR SIMULATION}, author={Schall, JD and Padgett, CW and Brenner, DW}, year={2005}, month={Apr}, pages={283–288} }
 @article{shenderova_padgett_hu_brenner_2005, title={Diamond nanorods}, volume={23}, ISSN={["2166-2746"]}, DOI={10.1116/1.2122907}, abstractNote={Diamond nanorods are one-dimensional carbon nanostructures consisting of all sp3 bonded carbon atoms. They represent an alternative class of carbon structure to fullerene nanotubes for potential applications in nanocomposites for mechanical reinforcement and thermal management, as well as in microelectronics. Synthetic routes for creating diamond nanorods (and related structures) and recent predictions of their stability, mechanical, and thermal properties are summarized in the article.}, number={6}, journal={JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B}, author={Shenderova, OA and Padgett, CW and Hu, Z and Brenner, DW}, year={2005}, pages={2457–2464} }
 @article{adiga_brenner_2005, title={Flow Control through Polymer-Grafted Smart Nanofluidic Channels:  Molecular Dynamics Simulations}, volume={5}, ISSN={1530-6984 1530-6992}, url={http://dx.doi.org/10.1021/nl051843x}, DOI={10.1021/nl051843x}, abstractNote={Presented are results of molecular dynamics simulations that demonstrate flow gating through a polymer-grafted nanopore as a function of effective solvent quality. Analysis of density and flow profiles from the simulations show that the difference in drag force exerted on the flowing solvent due to different polymer brush configurations produces the effective fluid gating. Shear-induced permeability changes through these nanopores has also been investigated. These results establish a critical starting point in nanofluidics from which continuum modeling can be developed to design this emerging class of smart nanoporous materials with tailor-made properties.}, number={12}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Adiga, Shashishekar P. and Brenner, Donald W.}, year={2005}, month={Dec}, pages={2509–2514} }
 @article{areshkin_shenderova_schall_brenner_2005, title={Self-consistent tight binding model adapted for hydrocarbon systems}, volume={31}, ISSN={["1029-0435"]}, DOI={10.1080/08927020500044988}, abstractNote={A self-consistent environment-dependent tight binding method is presented that was developed to simulate eigenvalue spectra, electron densities and Coulomb potential distributions for hydrocarbon systems. The method builds on a non-self-consistent environment-dependent tight binding model for carbon [Tang et al., Phys. Rev. B 53, 979 (1996)] with parameters added to describe hydrocarbon bonds and to account for self-consistent charge transfer. A detailed description of the parameterization procedure is given. Case studies that examine electron emission-related properties of carbon nanotubes demonstrate the utility of the method. The results of these calculations indicate that field enhancement in the vicinity of a nanotube tip is higher for open-ended than for capped nanotubes. At the same time open-ended nanotubes exhibit a higher potential barrier in the tip region. This barrier deteriorates the coupling between conducting states in the nanotube and free electron states in vacuum, and may increase the field emission threshold.}, number={8}, journal={MOLECULAR SIMULATION}, author={Areshkin, DA and Shenderova, OA and Schall, JD and Brenner, DW}, year={2005}, month={Jul}, pages={585–595} }
 @article{areshkin_shenderova_schall_adiga_brenner_2004, title={A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation}, volume={16}, ISSN={["1361-648X"]}, DOI={10.1088/0953-8984/16/39/018}, abstractNote={A self-consistent environment-dependent (SC-ED) tight binding (TB) method for hydrocarbons that was developed for quantum transport simulations is presented. The method builds on a non-self-consistent environment-dependent TB model for carbon (Tang et al 1996 Phys. Rev. B 53 979) with parameters added to describe hydrocarbon bonds and to account for self-consistent charge transfer. The SC-EDTB model assumes an orthogonal basis set. Orthogonality is a key element for adapting the SC-EDTB scheme to transport problems because it substantially increases the efficiency of the Newton–Raphson algorithm used to accelerate self-consistency convergence under non-equilibrium conditions. Compared to most existing TB schemes the SC-EDTB scheme is distinctive in two respects. First, self-consistency is added through the exact evaluation of Hartree and linear expansion of exchange integrals. All Hamiltonian elements belonging to the same atom are affected by charge transfer, not just the diagonal elements. The second distinction is the choice of SC-EDTB parameters; they were fitted to Mulliken populations and eigenvalue spectra rather than energies or elastic properties. The former are directly related to the conductivity and potential profile, which are essential for transport simulation. No two-centre repulsive term parametrization was performed. The functionality of the method is exemplified by computing I–V curves, non-equilibrium potential profiles and current density for a resonant tunnelling device.}, number={39}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Areshkin, DA and Shenderova, OA and Schall, JD and Adiga, SP and Brenner, DW}, year={2004}, month={Oct}, pages={6851–6866} }
 @article{schall_brenner_2004, title={Atomistic simulation of the influence of pre-existing stress on the interpretation of nanoindentation data}, volume={19}, ISSN={["0884-2914"]}, DOI={10.1557/JMR.2004.0410}, abstractNote={By using molecular dynamics simulations, we have accurately determined the true contact area during plastic indentation of materials under an applied in-plane stress. We found that the mean pressure calculated from the true contact area varied slightly with applied pre-stress with higher values in compression than in tension and that the modulus calculated from the true contact area is essentially independent of the press-stress level in the substrate. These findings are largely consistent with the findings of Tsui, Pharr, and Oliver. On the other hand, if the contact area is estimated from approximate formulae, the contact area is underestimated and shows a strong dependence on the pre-stress level. When it is used to determine mean pressure and modulus, the empirically determined area leads to large errors. Our simulations demonstrate that this phenomenon, first reported for macroscale hardness measurements dating back to 1932, also exists at the nanometer-scale contact areas, apparently scaling over 10 orders of magnitude in contact area, from ∼mm2 to ∼100 nm2.}, number={11}, journal={JOURNAL OF MATERIALS RESEARCH}, author={Schall, JD and Brenner, DW}, year={2004}, month={Nov}, pages={3172–3180} }
 @article{zhirnov_shenderova_jaeger_tyler_areshkin_brenner_hren_2004, title={Electron emission properties of detonation nanodiamonds}, volume={46}, ISSN={["1063-7834"]}, DOI={10.1134/1.1711444}, number={4}, journal={PHYSICS OF THE SOLID STATE}, author={Zhirnov, VV and Shenderova, OA and Jaeger, DL and Tyler, T and Areshkin, DA and Brenner, DW and Hren, JJ}, year={2004}, pages={657–661} }
 @article{areshkin_shenderova_adiga_brenner_2004, title={Electronic properties of diamond clusters: self-consistent tight binding simulation}, volume={13}, ISSN={["1879-0062"]}, DOI={10.1016/j.diamond.2004.04.012}, abstractNote={A self-consistent environment-dependent tight binding method is used to examine electron emission-related properties of hydrogen passivated nano-diamond (ND) particles. For sizes larger than 2.5 nm particle bandgap was found to be equal to the bandgap of bulk diamond. Coulomb potential distributions and electron affinities of clusters were found to be insensitive to the particle size if it exceeds 1.0 nm. Tunneling probabilities for homogeneous and inhomogeneous emission models were estimated. The simulation results indicate that the low emission threshold for hydrogen passivated diamond nano-clusters is due to hydrogen-assisted emission from the edges of small unpassivated islands. Essentially the same mechanism is claimed to be responsible for good emission properties of hydrogen passivated diamond films by Ristein [Diam. Relat. Mater. 9, 1129 (2000)].}, number={10}, journal={DIAMOND AND RELATED MATERIALS}, author={Areshkin, DA and Shenderova, OA and Adiga, SP and Brenner, DW}, year={2004}, month={Oct}, pages={1826–1833} }
 @article{li_brenner_2004, title={First principles prediction of the gas-phase precursors for AlN sublimation growth}, volume={92}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.92.075503}, abstractNote={Using a new, parameter-free first principles strategy for modeling sublimation growth, we show that while Al and N2 dominate gas concentrations in AlN sublimation growth chambers under typical growth conditions, N2 is undersaturated with respect to the crystal and therefore cannot be a growth precursor. Instead, our calculations predict that the nitrogen-containing precursors are Al(n)N (n=2,3,4), in stark contrast to assumptions used in all previous modeling studies of this system.}, number={7}, journal={PHYSICAL REVIEW LETTERS}, author={Li, YX and Brenner, DW}, year={2004}, month={Feb} }
 @article{padgett_brenner_2004, title={Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes}, volume={4}, ISSN={["1530-6992"]}, DOI={10.1021/nl049645d}, abstractNote={The thermal conductivity at 300 K of (10,10) carbon nanotubes that have been functionalized by chemical attachment of phenyl rings through covalent bonding (chemisorption) at random positions has been calculated as a function of adsorption density using classical trajectories. The system exhibits a rapid drop in thermal conductivity with chemisorption, where chemisorption to as little as 1.0% of the nanotube carbon atoms reduces the thermal conductivity by over a factor of 3. The simulation results indicate that the effect is due to a reduction in phonon scattering length rather than changes in the vibrational frequencies of the carbon atoms in the nanotube.}, number={6}, journal={NANO LETTERS}, author={Padgett, CW and Brenner, DW}, year={2004}, month={Jun}, pages={1051–1053} }
 @article{brenner_schlesser_sitar_dalmau_collazo_li_2004, title={Model for the influence of boron impurities on the morphology of AIN grown by physical vapor transport}, volume={560}, ISSN={["1879-2758"]}, DOI={10.1016/j.susc.2004.05.003}, abstractNote={We propose that the reduction of the Schwoebel barrier by trace B impurities is responsible for the relatively flat c-plane morphology observed in AlN crystals that are deposited via physical vapor transport in BN crucibles relative to crystals grown in boron-free conditions. The model is supported by molecular statics calculations that predict that B substitutional impurities are energetically preferred at steps on the (0 0 0 1) surface, and that these impurities enhance binding and incorporation of growth species onto steps.}, number={1-3}, journal={SURFACE SCIENCE}, author={Brenner, DW and Schlesser, R and Sitar, Z and Dalmau, R and Collazo, R and Li, Y}, year={2004}, month={Jul}, pages={L202–L206} }
 @article{nazarov_shenderova_brenner_2004, title={The atomic computer simulation of triple junctions of special tilt boundaries in nickel}, volume={98}, number={4}, journal={Physics of Metals and Metallography}, author={Nazarov, A. A. and Shenderova, O. A. and Brenner, D. W.}, year={2004}, pages={339–343} }
 @article{shenderova_areshkin_brenner_2003, title={Bonding and stability of hybrid diamond/nanotube structures}, volume={29}, ISSN={["1029-0435"]}, DOI={10.1080/0892702021000049691}, abstractNote={Geometrical considerations combined with detailed atomic modeling are used to define general classes of diamond/carbon nanotube interface structures with low residual stresses and no unsatisfied bonding. Chemically and mechanically robust interfaces are predicted, supporting recent experimental studies in which structures of this type were proposed.}, number={4}, journal={MOLECULAR SIMULATION}, author={Shenderova, OA and Areshkin, D and Brenner, DW}, year={2003}, month={Apr}, pages={259–268} }
 @article{areshkin_shenderova_schall_brenner_2003, title={Convergence acceleration scheme for self-consistent orthogonal-basis-set electronic structure methods}, volume={29}, ISSN={["1029-0435"]}, DOI={10.1080/0892702031000092197}, abstractNote={A new self-consistent convergence acceleration scheme that is a variant of the Newton-Raphson algorithm for non-linear systems of equations is presented. With this scheme, which is designed for use with minimal orthogonal basis set electronic structure methods, the conventional Newton-Raphson scaling with respect to the number of atoms is enhanced from quartic to cubic. The scheme is demonstrated using a self-consistent environment-dependent tight binding model for hydrocarbons that allows an efficient and reasonably precise simulation of charge density distortions due to external electric fields, finite system sizes, and surface effects. In the case of a metallic system, self-consistency convergence starts at a high fictitious temperature, typically 1500 K. As the electron density approaches the self-consistent configuration the temperature is decreased. Typically, seven to nine iterations are required to achieve self-consistency in metallic systems to a final temperature of 300 K. For systems with a finite band gap the convergence may start at the target temperature so that temperature reduction is unnecessary, and typically two iterations are needed to achieve self-consistency. The convergence algorithm can handle extremely high applied fields and is very robust with respect to initial electron densities.}, number={4}, journal={MOLECULAR SIMULATION}, author={Areshkin, DA and Shenderova, OA and Schall, JD and Brenner, DW}, year={2003}, month={Apr}, pages={269–286} }
 @article{bachurin_nazarov_shenderova_brenner_2003, title={Diffusion-accomodated rigid-body translations along grain boundaries in nanostructured materials}, volume={359}, ISSN={["1873-4936"]}, DOI={10.1016/s0921-5093(03)00354-x}, abstractNote={A model for the structural relaxation of grain boundaries (GBs) in nanostructured materials (NSMs) by diffusion-accommodated rigid body translations along GBs is proposed. The model is based on the results of recent computer simulations that have demonstrated that the GBs in NSMs retain a high-energy structure with random translational states due to severe geometrical constraints applied from neighboring grains (J. Appl. Phys. 78 (1995) 847; Scripta Metall. Mater. 33 (1995) 1245). The shear stresses within a GB caused by non-optimized rigid-body translations (RBTs) can be accommodated by diffusive flow of atoms along a GB. This mechanism is particularly important for low-angle and vicinal GBs, the energy of which noticeably depends on the rigid body translations. At moderate and high temperatures the model yields relaxation times that are very short and therefore GBs in NSMs can attain an equilibrium structure with optimized rigid body translations. In contrast, at room temperature the model predicts that in some metals non-equilibrium structures can be preserved for a long time, which may result in the observation of grain boundary structures different from those in coarse grained polycrystals.}, number={1-2}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Bachurin, DV and Nazarov, AA and Shenderova, OA and Brenner, DW}, year={2003}, month={Oct}, pages={247–252} }
 @article{nazarov_bachurin_shenderova_brenner_2003, title={On the origin and energy of triple junction defects due to the finite length of grain boundaries}, volume={11}, ISSN={["0927-7056"]}, DOI={10.1023/A:1026143927269}, number={4}, journal={INTERFACE SCIENCE}, author={Nazarov, AA and Bachurin, DV and Shenderova, OA and Brenner, DW}, year={2003}, month={Oct}, pages={417–424} }
 @article{frankland_harik_odegard_brenner_gates_2003, title={The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulation}, volume={63}, ISSN={["0266-3538"]}, DOI={10.1016/S0266-3538(03)00059-9}, abstractNote={Stress–strain curves of polymer–carbon nanotube composites generated from molecular dynamics simulations of a single-walled carbon nanotube embedded in polyethylene are presented. A comparison is made between the response to mechanical loading of a composite with a long, continuous nanotube (replicated via periodic boundary conditions) and the response of a composite with a short, discontinuous nanotube. Both composites are mechanically loaded in the direction of, and transverse to, the nanotube axis. The long-nanotube composite shows an increase in the stiffness relative to the polymer and behaves anisotropically under the different loading conditions considered. The short-nanotube composite shows no enhancement relative to the polymer, most probably because of its low aspect ratio. The stress–strain curves from molecular dynamics simulations are compared with corresponding rule-of-mixtures predictions.}, number={11}, journal={COMPOSITES SCIENCE AND TECHNOLOGY}, author={Frankland, SJV and Harik, VM and Odegard, GM and Brenner, DW and Gates, TS}, year={2003}, month={Aug}, pages={1655–1661} }
 @article{shenderova_brenner_ruoff_2003, title={Would diamond nanorods be stronger than fullerene nanotubes?}, volume={3}, ISSN={["1530-6992"]}, DOI={10.1021/nl025949t}, abstractNote={On the basis of literature ab initio data, we show that diamond nanorods would have a brittle fracture force and a zero strain stiffness that exceeds carbon nanotubes for radii greater than about 1-3 nm, depending on the orientation of the diamond nanorod. The energetic stability of diamond nanorods is predicted by molecular modeling to be comparable to single-walled carbon nanotubes. It is concluded that diamond nanorods represent an important and viable target structure for synthesis. With its exceedingly high bulk modulus and hardness, diamond has historically been considered the strongest material. Recently, however, it has been claimed based on both theory and experiment that carbon nanotubes are both stiffer and stronger along their axis than diamond. A problem with this claim is that it is difficult to make a fair comparison between these two representatives from the macro- and nanoscales unless some additional assumptions about their structure are made, for example an effective “thickness” of a sheet of carbon atoms comprising a nanotube. In this paper the mechanical properties of single-walled nanotubes (SWNTs) and multiwalled nanotubes (MWNTs) are compared to the predicted properties of an equivalent nanoscopic-scale diamond structure, namely a diamond nanorod (DNR). Our general analysis suggests that while a SWNT will have a higher strength-to-weight ratio, above a critical radius between about 1 and 3 nm (depending on the DNR structure) the force needed for brittle fracture of a DNR exceeds that of a SWNT. This higher fracture force, which at the nanoscopic scale is a less ambiguous property than fracture stress, results from the larger load-bearing crosssectional area of DNRs compared to SWNTs at the same diameter. Similarly, the calculations show that the zero strain stiffness of DNRs will exceed that of SWNTs for radii greater than about 1 nm. Experimental loading of SWNTs in ropes has yielded estimates for the tensile Young’s modulus that range from 320 GPa to 1.47 TPa, 1 and breaking strengths that range from 13 to 52 GPa (a strain of up to almost 6%), 1 values that}, number={6}, journal={NANO LETTERS}, author={Shenderova, O and Brenner, D and Ruoff, RS}, year={2003}, month={Jun}, pages={805–809} }
 @article{brenner_shenderova_harrison_stuart_ni_sinnott_2002, title={A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons}, volume={14}, ISSN={["0953-8984"]}, DOI={10.1088/0953-8984/14/4/312}, abstractNote={A second-generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism is presented. This potential allows for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems. This revised potential contains improved analytic functions and an extended database relative to an earlier version (Brenner D W 1990 Phys. Rev. B 42 9458). These lead to a significantly better description of bond energies, lengths, and force constants for hydrocarbon molecules, as well as elastic properties, interstitial defect energies, and surface energies for diamond.}, number={4}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Brenner, DW and Shenderova, OA and Harrison, JA and Stuart, SJ and Ni, B and Sinnott, SB}, year={2002}, month={Feb}, pages={783–802} }
 @article{brenner_shenderova_areshkin_schall_frankland_2002, title={Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies}, volume={3}, number={5}, journal={Computer Modeling in Engineering & Sciences : CMES}, author={Brenner, D. W. and Shenderova, O. A. and Areshkin, D. A. and Schall, J. D. and Frankland, S. J. V.}, year={2002}, pages={643–673} }
 @inbook{shenderova_brenner_2002, title={Atomistic simulation of grain boundaries, triple junctions and related disclinations}, volume={87}, ISBN={3908450683}, booktitle={Local lattice rotations and disclinations in microstructures of distorted crystalline materials: Proceedings of the International Workshop on local lattice rotations and disclinations in microstructures of distorted crystalline materials, held at Rauschenbach/Erzgebirge, April 10-14, 2000 (Solid state phenomena ; v. 87)}, publisher={Switzerland: Scitech; Enfield, N.H.: Distributed in the Americas by Trans Tech}, author={Shenderova, O. A. and Brenner, D. W.}, year={2002}, pages={205–213} }
 @misc{shenderova_zhirnov_brenner_2002, title={Carbon nanostructures}, volume={27}, ISSN={["1547-6561"]}, DOI={10.1080/10408430208500497}, abstractNote={ABSTRACT An overview of the various carbon structures with characteristic sizes in the nanoscale region is presented, with special attention devoted to the structures and properties of ‘nanodiamond’ and carbon nanotubes. The term ‘nanodiamond’ is used broadly for a variety of diamond-based materials at the nanoscale ranging from single diamond clusters to bulk nanocrystalline films. Only selected properties of carbon nanotubes are discussed, with an aim to summarize the most recent discoveries. Current and potential applications of carbon nanostructures are critically analyzed.}, number={3-4}, journal={CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES}, author={Shenderova, OA and Zhirnov, VV and Brenner, DW}, year={2002}, pages={227–356} }
 @misc{bernholc_brenner_nardelli_meunier_roland_2002, title={Mechanical and electrical properties of nanotubes}, volume={32}, ISSN={["1531-7331"]}, DOI={10.1146/annurev.matsci.32.112601.134925}, abstractNote={▪ Abstract  We review the recent progress in our understanding of the mechanical and electrical properties of carbon nanotubes, emphasizing the theoretical aspects. Nanotubes are the strongest materials known, but the ultimate limits of their strength have yet to be reached experimentally. Modeling of nanotube-reinforced composites indicates that the addition of small numbers of nanotubes may lead to a dramatic increase in the modulus, with only minimal crosslinking. Deformations in nanotube structures lead to novel structural transformations, some of which have clear electrical signatures that can be utilized in nanoscale sensors and devices. Chemical reactivity of nanotube walls is facilitated by strain, which can be used in processing and functionalization. Scanning tunneling microscopy and spectroscopy have provided a wealth of information about the structure and electronic properties of nanotubes, especially when coupled with appropriate theoretical models. Nanotubes are exceptional ballistic conductors, which can be used in a variety of nanodevices that can operate at room temperature. The quantum transport through nanotube structures is reviewed at some depth, and the critical roles played by band structure, one-dimensional confinement, and coupling to nanoscale contacts are emphasized. Because disorder or point defect–induced scattering is effectively averaged over the circumference of the nanotube, electrons can propagate ballistically over hundreds of nanometers. However, severe deformations or highly resistive contacts isolate nanotube segments and lead to the formation of quantum dots, which exhibit Coulomb blockade effects, even at room temperature. Metal-nanotube and nanotube-nanotube contacts range from highly transmissive to very resistive, depending on the symmetry of two structures, the charge transfer, and the detailed rehybridization of the wave functions. The progress in terms of nanotube applications has been extraordinarily rapid, as evidenced by the development of several nanotube-based prototypical devices, including memory and logic circuits, chemical sensors, electron emitters and electromechanical actuators.}, number={2002}, journal={ANNUAL REVIEW OF MATERIALS RESEARCH}, author={Bernholc, J and Brenner, D and Nardelli, MB and Meunier, V and Roland, C}, year={2002}, pages={347-+} }
 @misc{frankland_caglar_brenner_griebel_2002, title={Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces}, volume={106}, ISSN={["1520-5207"]}, DOI={10.1021/jp015591+}, abstractNote={The influence of chemical cross-links between a single-walled fullerene nanotube and a polymer matrix on the matrix−nanotube shear strength has been studied using molecular dynamics simulations. A (10,10) nanotube embedded in either a crystalline or amorphous polyethylene matrix is used as a model for a nonbonded interface (in the absence of cross-links). The simulations predict that shear strengths and critical lengths required for load transfer can be enhanced and decreased, respectively, by over an order of magnitude with the formation of cross-links involving less than 1% of the nanotube carbon atoms. At this level of chemical functionalization, calculations also predict that there is a negligible change in tensile modulus for a (10,10) nanotube.}, number={12}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Frankland, SJV and Caglar, A and Brenner, DW and Griebel, M}, year={2002}, month={Mar}, pages={3046–3048} }
 @article{adiga_brenner_2002, title={Virtual molecular design of an environment-responsive nanoporous system}, volume={2}, ISSN={["1530-6984"]}, DOI={10.1021/nl025527j}, abstractNote={Molecular dynamics simulations have been used to explore a “smart” nanoporous system that can open and close in response to environmental conditions. The dynamic pore sizing capability is produced by a rod-globule transition in comb polymer molecules that are anchored to the inside of a nanometer-scale pore. The simulations indicate that changing the solvent quality can produce a significant change in pore opening, which in turn can be used to selectively trap large molecules while allowing smaller molecules to diffuse freely through the pore. The simulation results suggest that nanoporous systems of this type could be designed to respond to changes in environmental conditions such as pH, temperature, and solute concentration, with a variety of potential applications including smart drug delivery, controlled chemical release, ultrafiltration, and as molecular sieves.}, number={6}, journal={NANO LETTERS}, author={Adiga, SP and Brenner, DW}, year={2002}, month={Jun}, pages={567–572} }
 @article{frankland_brenner_2001, title={Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation}, volume={334}, ISSN={["0009-2614"]}, DOI={10.1016/s0009-2614(00)01454-8}, abstractNote={Shifts in Raman peak position relative to the gas-phase vibrational frequency have been calculated for molecular hydrogen in individual single-shell carbon nanotubes and nanotube ropes using a semiclassical model. The calculations predict that isolated hydrogen molecules inside of nanotubes have a Raman frequency that increases with nanotube size for radii less than about 2 nm, while intercalated hydrogen frequencies are independent of nanotube size. The model indicates that shifts in Raman frequencies could be used experimentally to distinguish between hydrogen inside and intercalated between nanotubes.}, number={1-3}, journal={CHEMICAL PHYSICS LETTERS}, author={Frankland, SJV and Brenner, DW}, year={2001}, month={Feb}, pages={18–23} }
 @article{shenderova_lawson_areshkin_brenner_2001, title={Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones}, volume={12}, ISSN={["1361-6528"]}, DOI={10.1088/0957-4484/12/3/302}, abstractNote={Calculations using an analytic potential show that carbon nanocones can exhibit conventional cone shapes or can form concentric wave-like metastable structures, depending on the nanocone radius. Single nanocones can be assembled into extended two-dimensional structures arranged in a self-similar fashion with fivefold symmetry as system size is increased. Calculations of the electronic properties of nanocones indicate that a pentagon in the centre of a cone is the most probable spot for emitting tunnelling electrons in the presence of an external field. This implies that nanocone assemblies, if practically accessible, could be used as highly localized electron sources for templating at scales below more traditional lithographies.}, number={3}, journal={NANOTECHNOLOGY}, author={Shenderova, OA and Lawson, BL and Areshkin, D and Brenner, DW}, year={2001}, month={Sep}, pages={191–197} }
 @article{shenderova_brenner_omeltchenko_su_yang_2000, title={Atomistic modeling of the fracture of polycrystalline diamond}, volume={61}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.61.3877}, abstractNote={A series of molecular-dynamics simulations using a many-body interatomic potential has been performed to investigate the behavior under load of several ^001& and ^011& symmetrical tilt grain boundaries ~GB’s! in diamond. Cohesive energies, the work for fracture, maximum stresses and strains, and toughness as a function of GB type are evaluated. Results indicate that special short-period GB’s possess higher strengths and greater resistance to crack propagation than GB’s in nearby misorientation angles. Based on dynamic simulations, it was found that the mechanism of interface failure for GB’s without preexisting flaws is not that implied by Orovan’s criterion, but rather GB strength is defined by GB type instead of cleavage energy. In simulations of crack propagation within GB’s on the other hand, it was found that critical stresses for crack propagation from atomistic simulation and from the Griffith criterion are consistent, indicating that GB cleavage energy is an important characteristic of GB toughness. Crack propagation in polycrystalline diamond samples under an applied load was also simulated and found to be predominantly transgranular rather than intergranular.}, number={6}, journal={PHYSICAL REVIEW B}, author={Shenderova, OA and Brenner, DW and Omeltchenko, A and Su, X and Yang, LH}, year={2000}, month={Feb}, pages={3877–3888} }
 @article{nazarov_shenderova_brenner_2000, title={Elastic models of symmetrical < 002 > and < 011 > tilt grain boundaries in diamond}, volume={61}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.61.928}, abstractNote={~Received 3 May 1999! The disclination-structural units model ~DSUM!, which was previously applied to grain boundaries in metals and a limited number of structures in the diamond cubic lattice, is extended to treat more complicated metastable structures of ^001& and ^011& symmetric tilt boundaries in diamond. These structures are described in terms of flat and faceted disclination dipole walls and screw dislocation dipole walls, with the energies of these defects calculated from anisotropic elasticity theory. Disclination-dislocation models are constructed for ^001& tilt boundaries in the complete misorientation range and for ^011& tilt boundaries in the range 0 <u<70.5°, and the energy versus misorientation curves are calculated using input structures and energies of key grain boundaries obtained from atomistic modeling. Quantitative agreement with atomistic predictions is obtained for the most stable grain-boundary structures, while predictions of the DSUM for higher-energy metastable structures are qualitatively consistent with atomic studies.}, number={2}, journal={PHYSICAL REVIEW B}, author={Nazarov, AA and Shenderova, OA and Brenner, DW}, year={2000}, month={Jan}, pages={928–936} }
 @article{li_brenner_dong_sun_2000, title={First principles prediction of gas-phase composition and substrate temperature for diamond film growth}, volume={25}, ISSN={["0892-7022"]}, DOI={10.1080/08927020008044111}, abstractNote={Abstract A model consisting of ten hydrocarbon species and eight reactions is proposed to describe the gas-phase chemistry of diamond film growth. Based on the model, the gas-phase compositions of the chemical species were computed assuming thermodynamic equilibrium using molecular and transition-state data predicted by ab initio molecular orbital theory, and thermodynamic quantities calculated by statistical mechanics. Although the absolute compositions predicted by the model are in fair agreement with experimental data available in the literature, the model qualitatively accounts for experimentally observed changes in the concentrations of various gas-phase species with increasing addition of methane to the feed gas. The calculations also predict the pattern of temperature variance in the gas-phase close to the substrate with changes in methane concentration in the feed gas, leading to first-principles predictions of favorable conditions for diamond growth.}, number={1-2}, journal={MOLECULAR SIMULATION}, author={Li, YX and Brenner, DW and Dong, XL and Sun, CC}, year={2000}, pages={41–51} }
 @article{schall_brenner_2000, title={Molecular dynamics simulations of carbon nanotube rolling and sliding on graphite}, volume={25}, ISSN={["0892-7022"]}, DOI={10.1080/08927020008044113}, abstractNote={Abstract Molecular dynamics simulations were carried out to investigate the origin of friction for carbon nanotubes on graphite substrates. In an initial simulation, a (10,10) nanotube was placed in an ‘in-registry’ starting position where the hexagonal lattice of the substrate matched that of the nanotube. In a second simulation, the substrate was oriented 90 degrees to the nanotube. A uniform force was applied to the nanotubes for 500 fs to set them into motion. The simulation was then run until the nanotubes stopped moving relative to the substrate. Only sliding was observed in the out-of-registry simulation, while periodic sliding and rolling was observed in the in-registry simulation. The latter is a result of the relatively larger surface corrugation for the in-registry case and occurs to avoid direct atomic collisions between nanotube and substrate atoms as the nanotube is moved along the substrate. Analysis of the kinetic energy suggests that the transition between sliding and rolling contributes to enhanced energy dissipation and higher net friction. These results are consistent with preliminary experimental observations by Superfine and coworkers.}, number={1-2}, journal={MOLECULAR SIMULATION}, author={Schall, JD and Brenner, DW}, year={2000}, pages={73–79} }
 @article{shenderova_mewkill_brenner_2000, title={Nanoindentation as a probe of nanoscale residual stresses: Atomistic simulation results}, volume={25}, ISSN={["0892-7022"]}, DOI={10.1080/08927020008044114}, abstractNote={Abstract Results from two sets of molecular dynamics simulations are reported. In the first set of simulations a nanoscale tip was used to indent single-crystal gold lattices subjected to external strains. These were carried out to explore possible relationships between nanoindentation curves and elastic properties of uniformly strained films. The changes in the slope of the loading curves reflect the stress state of the sample. In the second set of simulations the use of shallow nanoindentation for mapping nonuniform residual surface stress near a dislocation intersecting a surface was tested. Correlation between the maximum force on the tip and the initial local stresses at the point of indentation were observed. Preliminary atomistic simulations indicate that atomic-force microscopy can be used as a nondestructive, nanoscale probe of the surface stress distributions.}, number={1-2}, journal={MOLECULAR SIMULATION}, author={Shenderova, O and Mewkill, J and Brenner, DW}, year={2000}, pages={81-+} }
 @article{tragler_srinivasan_shenderova_mcclauren_brenner_2000, title={Novel simulation tools for materials engineering education}, volume={25}, ISSN={["0892-7022"]}, DOI={10.1080/08927020008044116}, abstractNote={Abstract A novel simulation interface is being developed as an educational tool to help students better understand fundamentals of materials science. This interface makes use of virtual reality (VR) technology consisting of PC-based graphics and a force-feedback haptic device. Visualization of atomistic processes with simultaneous tactile sensation via the haptic provides a powerful method for understanding complex phenomena that are otherwise difficult to comprehend. Modules are described that allow students to interactively explore interatomic bonding and single-atom diffusion through materials.}, number={1-2}, journal={MOLECULAR SIMULATION}, author={Tragler, A and Srinivasan, L and Shenderova, O and McClauren, M and Brenner, DW}, year={2000}, pages={121–130} }
 @article{nazarov_shenderova_brenner_2000, title={On the disclination-structural unit model of grain boundaries}, volume={281}, ISSN={["0921-5093"]}, DOI={10.1016/s0921-5093(99)00727-3}, abstractNote={The relation between two elastic continuum approaches to grain boundary structure, the dislocation and disclination models, is discussed. It is shown that the disclination model has two advantages: a well-behaved expression for the elastic energy of disclination dipole walls, which describes the elastic energy over a wide interval of misorientations, and a continuous misorientation angle dependence of the elastic energy of grain boundaries in an interval between two delimiting boundaries. The elastic energy of the most general, faceted disclination wall is calculated. For cases in which both the energies of delimiting boundaries and elastic constants are available from atomic simulations (〈001〉 and 〈111〉 tilt boundaries in copper and 〈001〉 and 〈011〉 tilt boundaries in diamond) quantitative agreement between the disclination model and simulation results is obtained.}, number={1-2}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Nazarov, AA and Shenderova, OA and Brenner, DW}, year={2000}, month={Apr}, pages={148–155} }
 @article{shenderova_brenner_omeltchenko_su_yang_nazarov_2000, title={Properties of polycrystalline diamond: Multiscale modeling approach}, volume={24}, ISSN={["1029-0435"]}, DOI={10.1080/08927020008024196}, abstractNote={Abstract Two modeling techniques to characterize fracture behavior of polycrystalline diamond films are discussed. The first technique is a multiscale modeling method in which first-principles local density approximation calculations on selected structures are combined with an analytic mesoscale model to obtain energies and cleavage fracture energies for symmetric ⟨001⟩ tilt grain boundaries (GBs) over the entire misorientation range. The second technique is large-scale atomistic simulation of the dynamics of failure in notched polycrystalline diamond samples under an applied strain. Electronic characteristics of selected ⟨001⟩ symmetrical tilt GBs calculated with a semiempirical tight-binding Hamiltonian are also presented, and the possible role of graphitic defects on field emission from polycrystalline diamond is briefly discussed.}, number={1-3}, journal={MOLECULAR SIMULATION}, author={Shenderova, OA and Brenner, DW and Omeltchenko, A and Su, X and Yang, LH and Nazarov, A}, year={2000}, pages={197–207} }
 @article{brenner_2000, title={The art and science of an analytic potential}, volume={217}, ISSN={["1521-3951"]}, DOI={10.1002/(sici)1521-3951(200001)217:1<23::aid-pssb23>3.0.co;2-n}, abstractNote={Two aspects of the development of an effective interatomic potential energy function are discussed. The first is the derivation of sound functional forms that are motivated by quantum-mechanical bonding principles. The second aspect is the development of empirical corrections and fitting parameters that are often necessary to make a potential function practical for specific applications. An analytic bond-order function for carbon is used as an example.}, number={1}, journal={PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS}, author={Brenner, DW}, year={2000}, month={Jan}, pages={23–40} }
 @article{shenderova_brenner_1999, title={Atomistic simulations of structures and mechanical properties of < 011 > tilt grain boundaries and their triple junctions in diamond}, volume={60}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.60.7053}, abstractNote={Atomic structures, energies, and stress distributions of symmetrical ^011& tilt grain boundaries~GB’s! and selected GB triple junctions~TJ’s! in diamond as well as a multiply twinned diamond particle have been calculated using an analytic bond order potential function. In general, energies of ^011& tilt GB’s are about 1 J/m lower than those for̂001& tilt GB’s calculated with the same analytic potential. Energy ordering for two models of theS53(21̄1) GB obtained with the present bond-order potential is consistent with results from a tight-binding model. Atomic structures of selected triple junctions of ^011& grain boundaries are modeled and atomic reconstructions within TJ cores that eliminate dangling bonds are suggested. Despite a perfect geometrical matching of structural units within the triple junction cores, excess energies and stresses exist in the vicinity of these structures. Characteristics of atomic stress distributions in multiply twinned particles agree with predictions of continuum disclination theory. @S0163-1829 ~99!09333-9#}, number={10}, journal={PHYSICAL REVIEW B}, author={Shenderova, OA and Brenner, DW}, year={1999}, month={Sep}, pages={7053–7061} }
 @article{shenderova_brenner_yang_1999, title={Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical < 001 > tilt grain boundaries}, volume={60}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.60.7043}, abstractNote={Atomic structures and energies of symmetrical {l_angle}001{r_angle} tilt grain boundaries (GB{close_quote}s) in diamond have been calculated over a wide range of misorientation angle using a many-body analytic potential, and for some selected short-period grain boundaries with tight-binding and first-principles density-functional methods. The grain boundary energies from the tight-binding and first-principles methods are about 75{percent} of those calculated with the analytic bond-order potential. The energy rankings of the GB{close_quote}s calculated with the empirical potential, however, are similar to that calculated from the tight-binding and the density functional approaches. Atomic-level energy and stress distributions calculated with the bond-order potential reveal relations between local interface reconstruction and the extent and value of hydrostatic and shear stresses. From the calculated local volume strain and hydrostatic stress fields, the atomic bulk moduli are evaluated, and zones of different elastic behavior in the vicinity of the interface are defined. {copyright} {ital 1999} {ital The American Physical Society}}, number={10}, journal={PHYSICAL REVIEW B}, author={Shenderova, OA and Brenner, DW and Yang, LH}, year={1999}, month={Sep}, pages={7043–7052} }
 @article{sinnott_shenderova_white_brenner_1999, title={Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations (vol 36, pg 1, 1998)}, volume={37}, number={2}, journal={Carbon}, author={Sinnott, S. B. and Shenderova, O. A. and White, C. T. and Brenner, D. W.}, year={1999}, pages={347} }
 @article{srivastava_brenner_schall_ausman_yu_ruoff_1999, title={Predictions of enhanced chemical reactivity at regions of local conformational strain on carbon nanotubes: Kinky chemistry}, volume={103}, ISSN={["1520-5207"]}, DOI={10.1021/jp990882s}, abstractNote={Simulations that model the effects of conformational strain on the chemical reactivity of single-walled carbon nanotubes suggest a method for significantly enhancing their reactivity locally by controlled deformations. The chemisorption of hydrogen atoms is predicted to be enhanced by as much as 1.6 eV at regions of high conformational deformation, suggesting that local reactivity will be significantly enhanced. Analysis of the local electronic density of states suggests the introduction of radical p orbital character to the sites that are locally deformed, consistent with the heightened reactivity and large pyramidalization angles at these sites. Preliminary experimental data consistent with this predicted heightened reactivity is also presented.}, number={21}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Srivastava, D and Brenner, DW and Schall, JD and Ausman, KD and Yu, MF and Ruoff, RS}, year={1999}, month={May}, pages={4330–4337} }
 @article{sinnott_shenderova_white_brenner_1998, title={Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations}, volume={36}, ISSN={["0008-6223"]}, DOI={10.1016/s0008-6223(97)00144-9}, abstractNote={Theoretical Young's moduli have been estimated for carbon fibers composed of single-walled fullerene nanotubules aligned in the direction of the tubule axis. In the limit of infinitely long tubules, the fibers can have a Young's modulus comparable to that of diamond. Exploiting this property of nanotubule fibers, we investigate a new carbon composite composed of layered nanotubule fibers and diamond. Such a composite is found to be a high-modulus, low-density material that is quite stable to shear and other distortions.}, number={1-2}, journal={CARBON}, author={Sinnott, SB and Shenderova, OA and White, CT and Brenner, DW}, year={1998}, pages={1–9} }
 @article{shenderova_brenner_nazarov_romanov_yang_1998, title={Multiscale modeling approach for calculating grain-boundary energies from first principles}, volume={57}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.57.r3181}, abstractNote={A multiscale modeling approach is proposed for calculating energies of tilt-grain boundaries in covalent materials from first principles over an entire misorientation range for given tilt axes. The method uses energies from density-functional calculations for a few key structures as input into a disclination structural-units model. This approach is demonstrated by calculating energies of {l_angle}001{r_angle}-symmetrical tilt-grain boundaries in diamond. {copyright} {ital 1998} {ital The American Physical Society}}, number={6}, journal={PHYSICAL REVIEW B}, author={Shenderova, OA and Brenner, DW and Nazarov, AA and Romanov, AE and Yang, LH}, year={1998}, month={Feb}, pages={R3181–R3184} }
 @article{brenner_schall_mewkill_shenderova_sinnott_1998, title={Virtual design and analysis of nanometer-scale sensor and device components}, volume={51}, number={1998}, journal={Journal of the British Interplanetary Society}, author={Brenner, D. W. and Schall, J. D. and Mewkill, J. P and Shenderova, O. A. and Sinnott, S. B.}, year={1998}, pages={137–144} }
 @article{sinnott_colton_white_shenderova_brenner_harrison_1997, title={Atomistic simulations of the nanometer-scale indentation of amorphous-carbon thin films}, volume={15}, ISSN={["0734-2101"]}, DOI={10.1116/1.580782}, abstractNote={Molecular dynamics simulations are used to examine the nanometer-scale indentation of a thin film of amorphous carbon with a nonrigid sp3 bonded carbon tip. The simulations show in detail the atomic-scale mechanism of the indentation process and compare the bonding character of the film before and after indentation. The computationally determined elastic modulus of the amorphous-carbon film is found to be 243 GPa, in good agreement with experiment.}, number={3}, journal={JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS}, author={Sinnott, SB and Colton, RJ and White, CT and Shenderova, OA and Brenner, DW and Harrison, JA}, year={1997}, pages={936–940} }
 @article{brenner_white_elert_walker_1989, title={Chemical model for intrinsic detonation velocities}, volume={36}, ISSN={0020-7608 1097-461X}, url={http://dx.doi.org/10.1002/qua.560360836}, DOI={10.1002/qua.560360836}, abstractNote={Straightforward considerations suggest that chemical reactions including fragmentation processes at or near the front of a chemically sustained shock wave can be important in regulating the shock velocity. This picture is supported by results of recent computer simulations of a model A-B energetic material.}, number={S23}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Brenner, Donald W. and White, C. T. and Elert, Mark L. and Walker, Franklin E.}, year={1989}, month={Jun}, pages={333–337} }