@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{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{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.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{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={Manipulating a crystalline material's configurational entropy through the introduction of unique atomic species can produce novel materials with desirable mechanical and electrical properties. From a thermal transport perspective, large differences between elemental properties such as mass and interatomic force can reduce the rate at which phonons carry heat and thus reduce the thermal conductivity. Recent advances in materials synthesis are enabling the fabrication of entropy‐stabilized ceramics, opening the door for understanding the implications of extreme disorder on thermal transport. Measuring the structural, mechanical, and thermal properties of single‐crystal entropy‐stabilized oxides, it is shown that local ionic charge disorder can effectively reduce thermal conductivity without compromising mechanical stiffness. These materials demonstrate similar thermal conductivities to their amorphous counterparts, in agreement with the theoretical minimum limit, resulting in this class of material possessing the highest ratio of elastic modulus to thermal conductivity of any isotropic crystal.}, 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_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}, number={9}, journal={Journal of Applied Physics}, author={Rak, Z. 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} }
 @article{li_kim_nash_lim_yingling_2014, title={Progress in molecular modelling of DNA materials}, volume={40}, ISSN={["1029-0435"]}, url={https://publons.com/publon/9429685/}, DOI={10.1080/08927022.2014.913792}, abstractNote={The unique molecular recognition properties of DNA molecule, which store genetic information in cells, are responsible for the rise of DNA nanotechnology. In this article, we review the recent advances in atomistic and coarse-grained force fields along with simulations of DNA-based materials, as applied to DNA–nanoparticle assemblies for controlled material morphology, DNA–surface interactions for biosensor development and DNA origami. Evidently, currently available atomistic and coarse-grained representations of DNA are now at the stage of successfully reproducing and explaining experimentally observed phenomena. However, there is a clear need for the development of atomistic force fields which are robust at long timescales and in the improvement of the coarse-grained models.}, number={10-11}, journal={MOLECULAR SIMULATION}, publisher={Informa UK Limited}, author={Li, Nan K. and Kim, Ho Shin and Nash, Jessica A. and Lim, Mina and Yingling, Yaroslava G.}, year={2014}, pages={777–783} }