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: E. Kaxiras, and K.C. Pandey (1988), "New classical potential for accurate simulation of atomic processes in Si", Physical Review B38(17), 12736-12739. DOI: 10.1103/physrevb.38.12736.
Abstract: In a critical evaluation, we show that existing classical potentials are not suitable for calculating the energy of realistic atomic processes in Si. We present a new potential which is especially suited to simulate processes in the diamond lattice rather than in high-energy bulk structures of Si. Our potential is based on a very large quantum-mechanical data base. It consists of two- and three-body terms with short-range separable forms, and reproduces accurately the energy surface for atomic exchange in Si. Thus, it is ideally suited for molecular dynamics simulations of atomic processes in Si.