Donald Brenner

Divilov, S., Eckert, H., Toher, C., Friedrich, R., Zettel, A. C., Brenner, D. W., … Curtarolo, S. (2024, March 1). A priori procedure to establish spinodal decomposition in alloys. ACTA MATERIALIA, Vol. 266. https://doi.org/10.1016/j.actamat.2024.119667

Filipovic, S., Obradovic, N., Hilmas, G. E., Fahrenholtz, W. G., Brenner, D. W., Maria, J.-P., … Curtarolo, S. (2024, March 23). A super-hard high entropy boride containing Hf, Mo, Ti, V, and W. JOURNAL OF THE AMERICAN CERAMIC SOCIETY. https://doi.org/10.1111/jace.19795

Lim, M., & Brenner, D. W. (2023). Predicting properties of high entropy carbides from their respective binaries. COMPUTATIONAL MATERIALS SCIENCE, 226. https://doi.org/10.1016/j.commatsci.2023.112255

Toher, C., Oses, C., Esters, M., Hicks, D., Kotsonis, G. N., Rost, C. M., … Curtarolo, S. (2022, April 19). High-entropy ceramics: Propelling applications through disorder. MRS BULLETIN. https://doi.org/10.1557/s43577-022-00281-x

Granger, L., Chen, M.-J., Brenner, D., & Zikry, M. (2022). The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact. METALS, 12(12). https://doi.org/10.3390/met12122036

Hossain, M. D., Borman, T., Kumar, A., Chen, X., Khosravani, A., Kalidindi, S. R., … Maria, J.-P. (2021). Carbon stoichiometry and mechanical properties of high entropy carbides. ACTA MATERIALIA, 215. https://doi.org/10.1016/j.actamat.2021.117051

Hossain, M. D., Borman, T., Oses, C., Esters, M., Toher, C., Feng, L., … Maria, J.-P. (2021, September 2). Entropy Landscaping of High-Entropy Carbides. ADVANCED MATERIALS. https://doi.org/10.1002/adma.202102904

Feng, L., Fahrenholtz, W. G., & Brenner, D. W. (2021). High-Entropy Ultra-High-Temperature Borides and Carbides: A New Class of Materials for Extreme Environments. ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 51, 2021, Vol. 51, pp. 165–185. https://doi.org/10.1146/annurev-matsci-080819-121217

Esters, M., Oses, C., Hicks, D., Mehl, M. J., Jahnatek, M., Hossain, M. D., … Curtarolo, S. (2021). Settling the matter of the role of vibrations in the stability of high-entropy carbides. NATURE COMMUNICATIONS, 12(1). https://doi.org/10.1038/s41467-021-25979-5

Su, L., Krim, J., & Brenner, D. W. (2020). Dynamics of Neutral and Charged Nanodiamonds in Aqueous Media Confined between Gold Surfaces under Normal and Shear Loading. ACS OMEGA, 5(18), 10349–10358. https://doi.org/10.1021/acsomega.0c00073

Rost, C. M., Borman, T., Hossain, M. D., Lim, M., Quiambao-Tomko, K. F., Tomko, J. A., … Hopkins, P. E. (2020). Electron and phonon thermal conductivity in high entropy carbides with variable carbon content. ACTA MATERIALIA, 196, 231–239. https://doi.org/10.1016/j.actamat.2020.06.005

Rak, Z., & Brenner, D. W. (2020). Exchange interactions and long-range magnetic order in the (Mg,Co,Cu,Ni,Zn)O entropy-stabilized oxide: A theoretical investigation. JOURNAL OF APPLIED PHYSICS, 127(18). https://doi.org/10.1063/5.0008258

Perelygin, V., Voinov, M. A., Marek, A., Ou, E., Krim, J., Brenner, D., … Smirnov, A. I. (2019). Dielectric and Electrostatic Properties of the Silica Nanoparticle-Water Interface by EPR of pH-Sensitive Spin Probes. JOURNAL OF PHYSICAL CHEMISTRY C, 123(49), 29972–29985. https://doi.org/10.1021/acs.jpcc.9b08007

Rak, Z., & Brenner, D. W. (2019). Effect of water chemistry on the composition of oxides formed on stainless steel surfaces in light water reactors. JOURNAL OF NUCLEAR MATERIALS, 526. https://doi.org/10.1016/j.jnucmat.2019.151773

Lim, M., Rak, Z., Braun, J. L., Rost, C. M., Kotsonis, G. N., Hopkins, P. E., … Brenner, D. W. (2019). Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations. JOURNAL OF APPLIED PHYSICS, 125(5). https://doi.org/10.1063/1.5080419

Acharya, B., Pardue, T. N., Su, L., Smirnov, A. I., Brenner, D. W., & Krim, J. (2019). Nanotribological Performance Factors for Aqueous Suspensions of Oxide Nanoparticles and Their Relation to Macroscale Lubricity. LUBRICANTS, 7(6). https://doi.org/10.3390/lubricants7060049

Rak, Z., & Brenner, D. W. (2019). Negative Surface Energies of Nickel Ferrite Nanoparticles under Hydrothermal Conditions. JOURNAL OF NANOMATERIALS, 2019. https://doi.org/10.1155/2019/5268415

Harrington, T. J., Gild, J., Sarker, P., Toher, C., Rost, C. M., Dippo, O. F., … Vecchio, K. S. (2019). Phase stability and mechanical properties of novel high entropy transition metal carbides. ACTA MATERIALIA, 166, 271–280. https://doi.org/10.1016/j.actamat.2018.12.054

Acharya, B., Seed, C. M., Brenner, D. W., Smirnov, A. I., & Krim, J. (2019). Tuning friction and slip at solid-nanoparticle suspension interfaces by electric fields. SCIENTIFIC REPORTS, 9(1). https://doi.org/10.1038/s41598-019-54515-1

Braun, J. L., Rost, C. M., Lim, M., Giri, A., Olson, D. H., Kotsonis, G. N., … Hopkins, P. E. (2018). Charge-Induced Disorder Controls the Thermal Conductivity of Entropy-Stabilized Oxides. ADVANCED MATERIALS, 30(51). https://doi.org/10.1002/adma.201805004

Rak, Z., Maria, J.-P., & Brenner, D. W. (2018). Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study. MATERIALS LETTERS, 217, 300–303. https://doi.org/10.1016/j.matlet.2018.01.111

Rak, Z., & Brenner, D. W. (2018). First-principles investigation of diffusion and defect properties of Fe and Ni in Cr2O3. Journal of Applied Physics, 123(15), 155105. https://doi.org/10.1063/1.5013608

Sarker, P., Harrington, T., Toher, C., Oses, C., Samiee, M., Maria, J.-P., … Curtarolo, S. (2018). High-entropy high-hardness metal carbides discovered by entropy descriptors. NATURE COMMUNICATIONS, 9. https://doi.org/10.1038/s41467-018-07160-7

Su, L., Krim, J., & Brenner, D. W. (2018). Interdependent Roles of Electrostatics and Surface Functionalization on the Adhesion Strengths of Nanodiamonds to Gold in Aqueous Environments Revealed by Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters, 9(15), 4396–4400. https://doi.org/10.1021/ACS.JPCLETT.8B01814

Rak, Z., & Brenner, D. W. (2017). Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments. APPLIED SURFACE SCIENCE, 402, 108–113. https://doi.org/10.1016/j.apsusc.2017.01.048

Li, D., Bucholz, E. W., Peterson, G., Reich, B. J., Russ, J. C., & Brenner, D. W. (2017). How predictable is plastic damage at the atomic scale? Applied Physics Letters, 110(9), 091902. https://doi.org/10.1063/1.4977420

Rost, C. M., Rak, Z., Brenner, D. W., & Maria, J.-P. (2017). Local structure of the MgxNixCoxCuxZnxO(x=0.2) entropy-stabilized oxide: An EXAFS study. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100(6), 2732–2738. https://doi.org/10.1111/jace.14756

Peterson, G. C. L., Li, D., Reich, B. J., & Brenner, D. (2017). Spatial prediction of crystalline defects observed in molecular dynamic simulations of plastic damage. JOURNAL OF APPLIED STATISTICS, 44(10), 1761–1784. https://doi.org/10.1080/02664763.2016.1221915

Li, D., Reich, B. J., & Brenner, D. W. (2017). Statistical and image analysis for characterizing simulated atomic-scale damage in crystals. COMPUTATIONAL MATERIALS SCIENCE, 135, 119–126. https://doi.org/10.1016/j.commatsci.2017.03.054

Li, D., Reich, B. J., & Brenner, D. W. (2017). Using spatial cross-correlation image analysis to characterize the influence of strain rate on plastic damage in molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 25(7).

Rak, Z., Rost, C. M., Lim, M., Sarker, P., Toher, C., Curtarolo, S., … Brenner, D. W. (2016). Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations. Journal of Applied Physics, 120(9), 095105. https://doi.org/10.1063/1.4962135

Rak, Z., O'Brien, C. J., Shin, D., Andersson, A. D., Stanek, C. R., & Brenner, D. W. (2016). Theoretical assessment of bonaccordite formation in pressurized water reactors. JOURNAL OF NUCLEAR MATERIALS, 474, 62–64. https://doi.org/10.1016/j.jnucmat.2016.02.016

Rak, Z., O'Brien, C. J., Brenner, D. W., Andersson, D. A., & Stanek, C. R. (2016). Understanding the Atomic-Level Chemistry and Structure of Oxide Deposits on Fuel Rods in Light Water Nuclear Reactors Using First Principles Methods. JOM, 68(11), 2912–2921. https://doi.org/10.1007/s11837-016-2102-z

Brenner, D. W., Lu, S., Christopher J. O'Brien, Bucholz, E. W., & Rak, Z. (2015). 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. JOURNAL OF NUCLEAR MATERIALS, 457, 209–212. https://doi.org/10.1016/j.jnucmat.2014.11.061

Rak, Z., Bucholz, E. W., & Brenner, D. W. (2015). Defect formation in aqueous environment: Theoretical assessment of boron incorporation in nickel ferrite under conditions of an operating pressurized-water nuclear reactor (PWR). JOURNAL OF NUCLEAR MATERIALS, 461, 350–356. https://doi.org/10.1016/j.jnucmat.2015.03.038

Rak, Z., & Brenner, D. W. (2015). Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb3AuGe2In3. PHILOSOPHICAL MAGAZINE, 95(20), 2167–2174. https://doi.org/10.1080/14786435.2015.1052859

Lu, S., Mily, E. J., Irving, D. L., Maria, J.-P., & Brenner, D. W. (2015). New Method for Extracting Diffusion-Controlled Kinetics from Differential Scanning Calorimetry: Application to Energetic Nanostructures. The Journal of Physical Chemistry C, 119(25), 150610143303004. https://doi.org/10.1021/ACS.JPCC.5B03317

Brenner, D. W., & Shenderova, O. A. (2015). Theory and modelling of diamond fracture from an atomic perspective. Philosophical Transactions. Mathematical, Physical, and Engineering Sciences., 373(2038).

Liu, Z., Leininger, D., Koolivand, A., Smirnov, A. I., Shenderova, O., Brenner, D. W., & Krim, J. (2015). Tribological properties of nanodiamonds in aqueous suspensions: effect of the surface charge. RSC ADVANCES, 5(96), 78933–78940. https://doi.org/10.1039/c5ra14151f

Nunn, N., Mahbooba, Z., Ivanov, M. G., Ivanov, D. M., Brenner, D. W., & Shenderova, O. (2015, April). Tribological properties of polyalphaolefin oil modified with nanocarbon additives. DIAMOND AND RELATED MATERIALS, Vol. 54, pp. 97–102. https://doi.org/10.1016/j.diamond.2014.09.003

Christopher J. O'Brien, Rak, Z., & Brenner, D. W. (2014). Calculated Stability and Structure of Nickel Ferrite Crystal Surfaces in Hydrothermal Environments. JOURNAL OF PHYSICAL CHEMISTRY C, 118(10), 5414–5423. https://doi.org/10.1021/jp5002308

O'Brien, C. J., Rak, Z., Bucholz, E. W., & Brenner, D. W. (2014). First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant. JOURNAL OF NUCLEAR MATERIALS, 454(1-3), 77–80. https://doi.org/10.1016/j.jnucmat.2014.07.049

Rak, Z., O'Brien, C. J., & Brenner, D. W. (2014). First-principles investigation of boron defects in nickel ferrite spinel. JOURNAL OF NUCLEAR MATERIALS, 452(1-3), 446–452. https://doi.org/10.1016/j.jnucmat.2014.05.031

Brenner, D. W. (2013). [Review of Challenges to marrying atomic and continuum modeling of materials]. CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17(6), 257–262. https://doi.org/10.1016/j.cossms.2013.07.005

O’Brien, C. J., Rák, Z., & Brenner, D. W. (2013). 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. Journal of Physics: Condensed Matter, 25(44), 445008. https://doi.org/10.1088/0953-8984/25/44/445008

O'Brien, C. J., Rak, Z., & Brenner, D. W. (2013). 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. Journal of Physics. Condensed Matter, 25(44).

Dongare, A. M., LaMattina, B., Irving, D. L., Rajendran, A. M., Zikry, M. A., & Brenner, D. W. (2012). An angular-dependent embedded atom method (A-EAM) interatomic potential to model thermodynamic and mechanical behavior of Al/Si composite materials. Modelling and Simulation in Materials Science and Engineering, 20(3), 035007. https://doi.org/10.1088/0965-0393/20/3/035007

Koch, C. C., & Brenner, D. W. (2012). Bulk Nanostructured Materials. In W. Goddard, D. Brenner, S. Lyshevski, & G. Iafrate (Eds.), Handbook of Nanoscience, Engineering, and Technology (3rd ed.). Boca Raton, FL: CRC Press.

Gibson, N. M., Luo, T.-J. M., Shenderova, O., Koscheev, A. P., & Brenner, D. W. (2012). Electrostatically mediated adsorption by nanodiamond and nanocarbon particles. JOURNAL OF NANOPARTICLE RESEARCH, 14(3). https://doi.org/10.1007/s11051-011-0700-9

Adiga, S. P., & Brenner, D. W. (2012). Stimuli-Responsive Polymer Brushes for Flow Control through Nanopores. Journal of Functional Biomaterials, 3(2), 239–256. https://doi.org/10.3390/jfb3020239

Adiga, S. P., Adiga, V. P., Carpick, R. W., & Brenner, D. W. (2012). The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations. MRS Proceedings, 1404. https://doi.org/10.1557/opl.2012.268

Sinnott, S. B., & Brenner, D. W. (2012). Three decades of many-body potentials in materials research. MRS BULLETIN, 37(5), 469–473. https://doi.org/10.1557/mrs.2012.88

Elkhodary, K., Lee, W., Sun, L. P., Brenner, D. W., & Zikry, M. A. (2011). Deformation mechanisms of an Omega precipitate in a high-strength aluminum alloy subjected to high strain rates. JOURNAL OF MATERIALS RESEARCH, 26(4), 487–497. https://doi.org/10.1557/jmr.2010.29

Hu, Y., Brenner, D. W., & Shi, Y. (2011). Detonation Initiation from Spontaneous Hotspots Formed During Cook-Off Observed in Molecular Dynamics Simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 115(5), 2416–2422. https://doi.org/10.1021/jp109583g

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2011). Dynamic failure behavior of nanocrystalline Cu at atomic scales. Computers Materials & Continua, 24(1), 43–60.

Purohit, Y., Sun, L., Shenderova, O., Scattergood, R. O., & Brenner, D. W. (2011). First-principles-based mesoscale modeling of the solute-induced stabilization of < 1 0 0 > tilt grain boundaries in an Al-Pb alloy. ACTA MATERIALIA, 59(18), 7022–7028. https://doi.org/10.1016/j.actamat.2011.07.056

Gibson, N. M., Luo, T. J. M., Brenner, D. W., & Shenderova, O. (2011). Immobilization of mycotoxins on modified nanodiamond substrates. BIOINTERPHASES, 6(4), 210–217. https://doi.org/10.1116/1.3672489

Brenner, D. (2011). Kenny B. Lipkowitz (ed): Reviews in computational chemistry, Volume 27 [Review of Reviews in computational chemistry, Volume 27, by K. B. Lipkowitz]. Structural Chemistry, 22(6), 1397–1399. https://doi.org/10.1007/S11224-011-9867-Z

Adiga, S. P., Adiga, V. P., Carpick, R. W., & Brenner, D. W. (2011). Vibrational Properties and Specific Heat of Ultrananocrystalline Diamond: Molecular Dynamics Simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 115(44), 21691–21699. https://doi.org/10.1021/jp207424m

Crill, J. W., Ji, X., Irving, D. L., Brenner, D. W., & Padgett, C. W. (2010). Atomic and multi-scale modeling of non-equilibrium dynamics at metal–metal contacts. Modelling and Simulation in Materials Science and Engineering, 18(3), 034001. https://doi.org/10.1088/0965-0393/18/3/034001

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2010). Atomic scale studies of spall behavior in nanocrystalline Cu. Journal of Applied Physics, 108(11), 113518. https://doi.org/10.1063/1.3517827

Dongare, A. M., Rajendran, A. M., Lamattina, B., Brenner, D. W., & Zikry, M. A. (2010). Atomic-Scale Study of Plastic-Yield Criterion in Nanocrystalline Cu at High Strain Rates. METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 41A(2), 523–531. https://doi.org/10.1007/s11661-009-0113-x

Purohit, Y., Sun, L., Irving, D. L., Scattergood, R. O., & Brenner, D. W. (2010). Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al-Pb alloys. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 527(7-8), 1769–1775. https://doi.org/10.1016/j.msea.2009.11.034

Sinnott, S. B., Heo, S. J., Brenner, D. W., Harrison, J. A., & Irving, D. L. (2010). Computer Simulation of Nanometer-Scale Indentation and Friction'. In Handbook of Nanotechnology, Third Edition (pp. 955–1012). New York:  Springer.

Elkhodary, K., Lee, W., Cheeseman, B., Sun, L. P., Brenner, D. W., & Zikry, M. A. (2010). Deformation of precipitate platelets in high strength aluminum alloys under high strain-rate compression. TMS 2010 139th Annual Meeting & Exhibition - Supplemental Proceedings, vol 2: Materials Characterization, Computation and Modeling and Energy, 47–52.

Gibson, N. M., Luo, T. J. M., Shenderova, O., Choi, Y. J., Fitzgerald, Z., & Brenner, D. W. (2010). Fluorescent dye adsorption on nanocarbon substrates through electrostatic interactions. DIAMOND AND RELATED MATERIALS, Vol. 19, pp. 234–237. https://doi.org/10.1016/j.diamond.2009.10.005

Adiga, S. P., & Brenner, D. W. (2010). Molecular Basis for Neurofilament Heavy Chain Side Arm Structure Modulation by Phosphorylation. JOURNAL OF PHYSICAL CHEMISTRY C, 114(12), 5410–5416. https://doi.org/10.1021/jp905671u

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2010). Tension–compression asymmetry in nanocrystalline Cu: High strain rate vs. quasi-static deformation. Computational Materials Science, 49(2), 260–265. https://doi.org/10.1016/j.commatsci.2010.05.004

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., Brenner, D. W., Elert, M., … Butler, W. T. (2009). ATOMISTIC STUDIES OF VOID-GROWTH BASED YIELD CRITERIA IN SINGLE CRYSTAL CU AT HIGH STRAIN RATES. 1195, 769–772. https://doi.org/10.1063/1.3295254

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2009). Atomic scale simulations of ductile failure micromechanisms in nanocrystalline Cu at high strain rates. PHYSICAL REVIEW B, 80(10). https://doi.org/10.1103/physrevb.80.104108

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2009). Atomistic studies of void-growth based yield criteria in single crystal Cu at high strain rates. Shock Compression of Condensed Matter - 2009, Pts 1 and 2, 1195, 769–772.

Gibson, N., Shenderova, O., Luo, T. J. M., Moseenkov, S., Bondar, V., Puzyr, A., … Brenner, D. W. (2009). Colloidal stability of modified nanodiamond particles. DIAMOND AND RELATED MATERIALS, 18(4), 620–626. https://doi.org/10.1016/j.diamond.2008.10.049

Shi, Y., Huang, L., & Brenner, D. W. (2009). Computational study of nanometer-scale self-propulsion enabled by asymmetric chemical catalysis. The Journal of Chemical Physics, 131(1), 014705. https://doi.org/10.1063/1.3153919

Irving, D. L., Padgett, C. W., & Brenner, D. W. (2009). Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper-aluminum asperity contacts. Modelling and Simulation in Materials Science and Engineering, 17(1).

Sun, L., Irving, D. L., Zikry, M. A., & Brenner, D. W. (2009). 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. ACTA MATERIALIA, 57(12), 3522–3528. https://doi.org/10.1016/j.actamat.2009.04.006

Elkhodary, K., Sun, L. P., Irving, D. L., Brenner, D. W., Ravichandran, G., & Zikry, M. A. (2009). Integrated experimental, atomistic, and microstructurally based finite element investigation of the dynamic compressive behavior of 2139 aluminum. Journal of Applied Mechanics: Transactions of the ASME, 76(5).

Irving, D. L., Padgett, C. W., Guo, Y., Mintmire, J. W., & Brenner, D. W. (2009, January). Multiscale Modeling of Metal-Metal Contact Dynamics Under High Electromagnetic Stress: Timescales and Mechanisms for Joule Melting of Al-Cu Asperities. IEEE TRANSACTIONS ON MAGNETICS, Vol. 45, pp. 331–335. https://doi.org/10.1109/tmag.2008.2008544

Elkhodary, K. I., Lee, W., Cheeseman, B., Sun, L., Brenner, D. W., & Zikry, M. (2009). The Effects of Precipitates and Mn-bearing Particles on the High Strain-Rate Compression of High Strength Aluminum. MRS Proceedings, 1225. https://doi.org/10.1557/proc-1225-hh04-08

Dongare, A. M., Rajendran, A., LaMattina, B., Zikry, M., & Brenner, D. W. (2008). Atomic scale simulations of orientation of loading axis on the growth of voids at the onset of ductile failure in single crystal Cu. Materials Research Society Symposium Proceedings, 1137, 162–167. https://doi.org/10.1557/proc-1137-ee08-09-w10-09

Purohit, Y., Jang, S., Irving, D. L., Padgett, C. W., Scattergood, R. O., & Brenner, D. W. (2008, October 15). Atomistic modeling of the segregation of lead impurities to a grain boundary in an aluminum bicrystalline solid. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 493, pp. 97–100. https://doi.org/10.1016/j.msea.2007.05.128

Irving, D. L., Padgett, C. W., & Brenner, D. W. (2008). Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper–aluminum asperity contacts. Modelling and Simulation in Materials Science and Engineering, 17(1), 015004. https://doi.org/10.1088/0965-0393/17/1/015004

Jang, S., Purohit, Y., Irving, D. L., Padgett, C., Brenner, D., & Scattergood, R. O. (2008). Influence of Pb segregation on the deformation of nanocrystalline Al: Insights from molecular simulations. ACTA MATERIALIA, 56(17), 4750–4761. https://doi.org/10.1016/j.actamat.2008.05.024

Shi, Y., & Brenner, D. W. (2008). Jetting and detonation initiation in shock induced collapse of nanometer-scale voids. JOURNAL OF PHYSICAL CHEMISTRY C, 112(16), 6263–6270. https://doi.org/10.1021/jp7119735

Irving, D. L., & Brenner, D. W. (2008). MEMS Lubrication: An atomistic perspective of a bound+ mobile lubricant'. Materials Research Society Symposium Proceedings, 1052, 29–34.

Crill, J. W., Irving, D., Padgett, C., Zikry, M., & Brenner, D. (2008). Modeling the Effect of Varying Electrical Voltage on the Plastic Deformation of a Single Asperity in Hot-Switched RF MEMS Contacts. Materials Research Society Symposium Proceedings, 1137, 185–190. https://doi.org/10.1557/proc-1137-ee10-15

Shi, Y., & Brenner, D. W. (2008). Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive. JOURNAL OF PHYSICAL CHEMISTRY B, 112(47), 14898–14904. https://doi.org/10.1021/jp805690w

Jang, S., Purohit, Y., Irving, D., Padgett, C., Brenner, D., & Scattergood, R. O. (2008, October 15). Molecular dynamics simulations of deformation in nanocrystalline Al-Pb alloys. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 493, pp. 53–57. https://doi.org/10.1016/j.msea.2007.05.130

Purohit, Y., Irving, D. L., Scattergood, R. O., & Brenner, D. W. (2008). Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy. Materials Research Society Symposium Proceedings, 1056E, 1056–HH01-105610.

Scattergood, R. O., Koch, C. C., Murty, K. L., & Brenner, D. (2008, October 15). Strengthening mechanisms in nanocrystalline alloys. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 493, pp. 3–11. https://doi.org/10.1016/j.msea.2007.04.132

Rezvanian, O., Brown, C., Zikry, M. A., Kingon, A. I., Krim, J., Irving, D. L., & Brenner, D. W. (2008). The role of creep in the time-dependent resistance of Ohmic gold contacts in radio frequency microelectromechanical system devices. Journal of Applied Physics, 104(2), 024513. https://doi.org/10.1063/1.2953072

Hu, Y. H., Shenderova, O. A., & Brenner, D. W. (2007). [Review of Carbon nanostructures: Morphologies and properties]. Journal of Computational and Theoretical Nanoscience, 4(2), 199–221. https://doi.org/10.1166/jctn.2007.2307

Ma, J. B., Zikry, M. A., Ashamwi, W. M., & Brenner, D. W. (2007). Hierarchical modeling of nanoindentation and microstructural evolution of face-centered cubic gold aggregates. JOURNAL OF MATERIALS RESEARCH, 22(3), 627–643. https://doi.org/10.1557/JMR.2007.0076

Brenner, D. W., Irving, D. L., Kingon, A. I., Krim, J., & Padgett, C. W. (2007). Multiscale analysis of liquid lubrication trends from industrial machines to micro-electrical-mechanical systems. LANGMUIR, 23(18), 9253–9257. https://doi.org/10.1021/la701280k

Shi, Y., & Brenner, D. W. (2007). Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics. The Journal of Chemical Physics, 127(13), 134503. https://doi.org/10.1063/1.2779877

Puzyr, A. P., Purtov, K. V., Shenderova, O. A., Luo, M., Brenner, D. W., & Bondar, V. S. (2007). The adsorption of aflatoxin B1 by detonation-synthesis nanodiamonds. DOKLADY BIOCHEMISTRY AND BIOPHYSICS, 417(1), 299–301. https://doi.org/10.1134/S1607672907060026

Adiga, S. P., & Brenner, D. W. (2007). Toward designing smart nanovalves: Modeling of flow control through nanopores via the helix-coil transition of grafted polypeptide chains. MACROMOLECULES, 40(4), 1342–1348. https://doi.org/10.1021/ma0617522

Li, Y. X., Brenner, D. W., Dong, X., & Sun, C. C. (2006). Ab initio study of the role of entropy in the kinetics of acetylene production in filament-assisted diamond growth environments. JOURNAL OF PHYSICAL CHEMISTRY A, 110(1), 132–140. https://doi.org/10.1021/jp054914p

Hu, Y., Shenderova, O. A., Hu, Z., Padgett, C. W., & Brenner, D. W. (2006). [Review of Carbon nanostructures for advanced composites]. REPORTS ON PROGRESS IN PHYSICS, 69(6), 1847–1895. https://doi.org/10.1088/0034-4885/69/6/R05

Irving, D. L., & Brenner, D. W. (2006). Diffusion on a self-assembled monolayer: Molecular modeling of a bound plus mobile lubricant. JOURNAL OF PHYSICAL CHEMISTRY B, 110(31), 15426–15431. https://doi.org/10.1021/jp0609840

Li, Y., & Brenner, D. W. (2006). Influence of trace precursors on mass transport and growth rate during sublimation deposition of AlN crystal. Journal of Applied Physics, 100(8), 084901. https://doi.org/10.1063/1.2357423

Abdelmaksoud, M., Lee, S. M., Padgett, C. W., Irving, D. L., Brenner, D. W., & Krim, J. (2006). STM, QCM, and the windshield wiper effect: A joint theoretical-experimental study of adsorbate mobility and lubrication at high sliding rates. LANGMUIR, 22(23), 9606–9609. https://doi.org/10.1021/la061797w

Padgett, C. W., Shenderova, O., & Brenner, D. W. (2006). Thermal conductivity of diamond nanorods: Molecular simulation and scaling relations. NANO LETTERS, 6(8), 1827–1831. https://doi.org/10.1021/nl060588t

Padgett, C. W., & Brenner, D. W. (2005). A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations. MOLECULAR SIMULATION, 31(11), 749–757. https://doi.org/10.1080/08927020500262614

Schall, J. D., Padgett, C. W., & Brenner, D. W. (2005). Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations. MOLECULAR SIMULATION, 31(4), 283–288. https://doi.org/10.1080/08927020512331336898

Shenderova, O. A., Padgett, C. W., Hu, Z., & Brenner, D. W. (2005). Diamond nanorods. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 23(6), 2457–2464. https://doi.org/10.1116/1.2122907

Adiga, S. P., & Brenner, D. W. (2005). Flow Control through Polymer-Grafted Smart Nanofluidic Channels:  Molecular Dynamics Simulations. Nano Letters, 5(12), 2509–2514. https://doi.org/10.1021/nl051843x

Areshkin, D. A., Shenderova, O. A., Schall, J. D., & Brenner, D. W. (2005). Self-consistent tight binding model adapted for hydrocarbon systems. MOLECULAR SIMULATION, 31(8), 585–595. https://doi.org/10.1080/08927020500044988

Areshkin, D. A., Shenderova, O. A., Schall, J. D., Adiga, S. P., & Brenner, D. W. (2004). A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation. JOURNAL OF PHYSICS-CONDENSED MATTER, 16(39), 6851–6866. https://doi.org/10.1088/0953-8984/16/39/018

Schall, J. D., & Brenner, D. W. (2004). Atomistic simulation of the influence of pre-existing stress on the interpretation of nanoindentation data. JOURNAL OF MATERIALS RESEARCH, 19(11), 3172–3180. https://doi.org/10.1557/JMR.2004.0410

Zhirnov, VV, Shenderova, O. A., Jaeger, D. L., Tyler, T., Areshkin, D. A., Brenner, D. W., & Hren, J. J. (2004). Electron emission properties of detonation nanodiamonds. PHYSICS OF THE SOLID STATE, 46(4), 657–661. https://doi.org/10.1134/1.1711444

Areshkin, D. A., Shenderova, O. A., Adiga, S. P., & Brenner, D. W. (2004). Electronic properties of diamond clusters: self-consistent tight binding simulation. DIAMOND AND RELATED MATERIALS, 13(10), 1826–1833. https://doi.org/10.1016/j.diamond.2004.04.012

Li, Y. X., & Brenner, D. W. (2004). First principles prediction of the gas-phase precursors for AlN sublimation growth. PHYSICAL REVIEW LETTERS, 92(7). https://doi.org/10.1103/physrevlett.92.075503

Padgett, C. W., & Brenner, D. W. (2004). Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes. NANO LETTERS, 4(6), 1051–1053. https://doi.org/10.1021/nl049645d

Brenner, D. W., Schlesser, R., Sitar, Z., Dalmau, R., Collazo, R., & Li, Y. (2004). Model for the influence of boron impurities on the morphology of AIN grown by physical vapor transport. SURFACE SCIENCE, 560(1-3), L202–L206. https://doi.org/10.1016/j.susc.2004.05.003

Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2004). The atomic computer simulation of triple junctions of special tilt boundaries in nickel. Physics of Metals and Metallography, 98(4), 339–343.

Shenderova, O. A., Areshkin, D., & Brenner, D. W. (2003). Bonding and stability of hybrid diamond/nanotube structures. MOLECULAR SIMULATION, 29(4), 259–268. https://doi.org/10.1080/0892702021000049691

Areshkin, D. A., Shenderova, O. A., Schall, J. D., & Brenner, D. W. (2003). Convergence acceleration scheme for self-consistent orthogonal-basis-set electronic structure methods. MOLECULAR SIMULATION, 29(4), 269–286. https://doi.org/10.1080/0892702031000092197

Bachurin, D. V., Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2003). Diffusion-accomodated rigid-body translations along grain boundaries in nanostructured materials. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 359(1-2), 247–252. https://doi.org/10.1016/s0921-5093(03)00354-x

Nazarov, A. A., Bachurin, D. V., Shenderova, O. A., & Brenner, D. W. (2003). On the origin and energy of triple junction defects due to the finite length of grain boundaries. INTERFACE SCIENCE, 11(4), 417–424. https://doi.org/10.1023/A:1026143927269

Frankland, S. J. V., Harik, V. M., Odegard, G. M., Brenner, D. W., & Gates, T. S. (2003). The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulation. COMPOSITES SCIENCE AND TECHNOLOGY, 63(11), 1655–1661. https://doi.org/10.1016/S0266-3538(03)00059-9

Shenderova, O., Brenner, D., & Ruoff, R. S. (2003). Would diamond nanorods be stronger than fullerene nanotubes? NANO LETTERS, 3(6), 805–809. https://doi.org/10.1021/nl025949t

Brenner, D. W., Shenderova, O. A., Harrison, J. A., Stuart, S. J., Ni, B., & Sinnott, S. B. (2002). A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. JOURNAL OF PHYSICS-CONDENSED MATTER, 14(4), 783–802. https://doi.org/10.1088/0953-8984/14/4/312

Brenner, D. W., Shenderova, O. A., Areshkin, D. A., Schall, J. D., & Frankland, S. J. V. (2002). Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies. Computer Modeling in Engineering & Sciences : CMES, 3(5), 643–673.

Shenderova, O. A., & Brenner, D. W. (2002). Atomistic simulation of grain boundaries, triple junctions and related disclinations. In 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) (Vol. 87, pp. 205–213). Switzerland: Scitech; Enfield, N.H.: Distributed in the Americas by Trans Tech.

Shenderova, O. A., Zhirnov, VV, & Brenner, D. W. (2002). [Review of Carbon nanostructures]. CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES, 27(3-4), 227–356. https://doi.org/10.1080/10408430208500497

Bernholc, J., Brenner, D., Nardelli, M. B., Meunier, V., & Roland, C. (2002). [Review of Mechanical and electrical properties of nanotubes]. ANNUAL REVIEW OF MATERIALS RESEARCH, 32(2002), 347-+. https://doi.org/10.1146/annurev.matsci.32.112601.134925

Frankland, S. J. V., Caglar, A., Brenner, D. W., & Griebel, M. (2002, March 28). Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces. https://doi.org/10.1021/jp015591+

Adiga, S. P., & Brenner, D. W. (2002). Virtual molecular design of an environment-responsive nanoporous system. NANO LETTERS, 2(6), 567–572. https://doi.org/10.1021/nl025527j

Frankland, S. J. V., & Brenner, D. W. (2001). Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation. CHEMICAL PHYSICS LETTERS, 334(1-3), 18–23. https://doi.org/10.1016/s0009-2614(00)01454-8

Shenderova, O. A., Lawson, B. L., Areshkin, D., & Brenner, D. W. (2001, September). Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones. NANOTECHNOLOGY, Vol. 12, pp. 191–197. https://doi.org/10.1088/0957-4484/12/3/302

Shenderova, O. A., Brenner, D. W., Omeltchenko, A., Su, X., & Yang, L. H. (2000). Atomistic modeling of the fracture of polycrystalline diamond. PHYSICAL REVIEW B, 61(6), 3877–3888. https://doi.org/10.1103/physrevb.61.3877

Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2000). Elastic models of symmetrical < 002 > and < 011 > tilt grain boundaries in diamond. PHYSICAL REVIEW B, 61(2), 928–936. https://doi.org/10.1103/physrevb.61.928

Li, Y. X., Brenner, D. W., Dong, X. L., & Sun, C. C. (2000). First principles prediction of gas-phase composition and substrate temperature for diamond film growth. MOLECULAR SIMULATION, Vol. 25, pp. 41–51. https://doi.org/10.1080/08927020008044111

Schall, J. D., & Brenner, D. W. (2000). Molecular dynamics simulations of carbon nanotube rolling and sliding on graphite. MOLECULAR SIMULATION, Vol. 25, pp. 73–79. https://doi.org/10.1080/08927020008044113

Shenderova, O., Mewkill, J., & Brenner, D. W. (2000). Nanoindentation as a probe of nanoscale residual stresses: Atomistic simulation results. MOLECULAR SIMULATION, Vol. 25, pp. 81-+. https://doi.org/10.1080/08927020008044114

Tragler, A., Srinivasan, L., Shenderova, O., McClauren, M., & Brenner, D. W. (2000). Novel simulation tools for materials engineering education. MOLECULAR SIMULATION, Vol. 25, pp. 121–130. https://doi.org/10.1080/08927020008044116

Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2000). On the disclination-structural unit model of grain boundaries. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 281(1-2), 148–155. https://doi.org/10.1016/s0921-5093(99)00727-3

Shenderova, O. A., Brenner, D. W., Omeltchenko, A., Su, X., Yang, L. H., & Nazarov, A. (2000). Properties of polycrystalline diamond: Multiscale modeling approach. MOLECULAR SIMULATION, Vol. 24, pp. 197–207. https://doi.org/10.1080/08927020008024196

Brenner, D. W. (2000). The art and science of an analytic potential. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 217(1), 23–40. https://doi.org/10.1002/(sici)1521-3951(200001)217:1<23::aid-pssb23>3.0.co;2-n

Shenderova, O. A., & Brenner, D. W. (1999). Atomistic simulations of structures and mechanical properties of < 011 > tilt grain boundaries and their triple junctions in diamond. PHYSICAL REVIEW B, 60(10), 7053–7061. https://doi.org/10.1103/physrevb.60.7053

Shenderova, O. A., Brenner, D. W., & Yang, L. H. (1999). Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical < 001 > tilt grain boundaries. PHYSICAL REVIEW B, 60(10), 7043–7052. https://doi.org/10.1103/physrevb.60.7043

Sinnott, S. B., Shenderova, O. A., White, C. T., & Brenner, D. W. (1999). Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations (vol 36, pg 1, 1998). Carbon, 37(2), 347.

Srivastava, D., Brenner, D. W., Schall, J. D., Ausman, K. D., Yu, M. F., & Ruoff, R. S. (1999). Predictions of enhanced chemical reactivity at regions of local conformational strain on carbon nanotubes: Kinky chemistry. JOURNAL OF PHYSICAL CHEMISTRY B, 103(21), 4330–4337. https://doi.org/10.1021/jp990882s

Sinnott, S. B., Shenderova, O. A., White, C. T., & Brenner, D. W. (1998). Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations. CARBON, 36(1-2), 1–9. https://doi.org/10.1016/s0008-6223(97)00144-9

Shenderova, O. A., Brenner, D. W., Nazarov, A. A., Romanov, A. E., & Yang, L. H. (1998). Multiscale modeling approach for calculating grain-boundary energies from first principles. PHYSICAL REVIEW B, 57(6), R3181–R3184. https://doi.org/10.1103/physrevb.57.r3181

Brenner, D. W., Schall, J. D., Mewkill, J. P., Shenderova, O. A., & Sinnott, S. B. (1998). Virtual design and analysis of nanometer-scale sensor and device components. Journal of the British Interplanetary Society, 51(1998), 137–144.

Sinnott, S. B., Colton, R. J., White, C. T., Shenderova, O. A., Brenner, D. W., & Harrison, J. A. (1997). Atomistic simulations of the nanometer-scale indentation of amorphous-carbon thin films. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, Vol. 15, pp. 936–940. https://doi.org/10.1116/1.580782

Brenner, D. W., White, C. T., Elert, M. L., & Walker, F. E. (1989). Chemical model for intrinsic detonation velocities. International Journal of Quantum Chemistry, 36(S23), 333–337. https://doi.org/10.1002/qua.560360836