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: K.E. Khor, and S. Das Sarma (1988), "Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors", Physical Review B38(5), 3318-3322. DOI: 10.1103/physrevb.38.3318.
Abstract: Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. We obtain two basic relationships linking equilibrium interatomic distances and cohesive energies to the coordination number for a large range of phases of silicon. The relationships are also valid for germanium and carbon, covering, in the latter case, double and triple carbon-carbon bonds, where π bonding is important. Based on these ideas we discuss the construction of the universal interatomic potential for these three substances. This potential, which uses very few parameters, should be useful, particularly for surface studies.