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: G.E. Jelinek (1972), "Properties of Crystalline Argon, Krypton, and Xenon Based Upon the Born-Huang Method of Homogeneous Deformations. III. The Low-Temperature Limit", Physical Review B5(8), 3210-3217. DOI: 10.1103/physrevb.5.3210.
Abstract: The low-temperature limits of the thermal expansivity, specific heat, and Grüneisen parameter of solid argon, krypton, and xenon are calculated from a quasiharmonic two-body central-force model. The form of our interatomic potential and its predicted thermal and elastic properties are in good agreement with interatomic potentials for argon and krypton derived from solid-state properties plus gas viscosities, second-virial coefficients, and molecular-beam scattering data.