Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: Y. Lee, and G.S. Hwang (2012), "Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon", Physical Review B, 85(12), 125204. DOI: 10.1103/physrevb.85.125204.
Abstract: A force-matching method is employed to optimize the parameters of the Stillinger–Weber (SW) interatomic potential for calculation of the lattice thermal conductivity of silicon. The parameter fitting is based on first-principles density functional calculations of the restoring forces for atomic displacements. The thermal conductivities of bulk crystalline Si at 300–500 K estimated using nonequilibrium molecular dynamics with the modified parameter set show excellent agreement with existing experimental data. We also briefly discuss how the force-matching-based parameterization can provide the improved estimation of thermal conductivity, as compared to the original SW parameter set, through analysis of phonon density of states and phonon dispersion relations.
Notes: Two parameterizations are provided in the paper. one fit to DFT/LDA and the other to DFT/GGA. This model is the LDA parameterization.
This page displays computed properties for the SW_LeeHwang_2012LDA_Si__MO_517338295712_001 implementation of the 2012--Lee-Y-Hwang-G-S--Si-LDA potential. Computed values for other implementations can be seen by clicking on the links below: