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: J. Tersoff (1989), "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems", Physical Review B39(8), 5566-5568. DOI: 10.1103/physrevb.39.5566.
Abstract: A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
Citation: J. Tersoff (1990), "Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems", Physical Review B41(5), 3248-3248. DOI: 10.1103/physrevb.41.3248.2.
Notes: This is Tersoff's original multicomponent potential for Si-Ge interactions.
See Computed Properties Notes: This file was created and verified by Lucas Hale. The parameter values are comparable to the Si(D)-Ge interactions in SiCGe.tersoff file in the August 22, 2018 LAMMPS distribution, with this file having higher numerical precision for the derived mixing parameters. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on a parameter file with identical parameter values as 1989--Tersoff-J--Si-Ge--LAMMPS--ipr1. Link(s):