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: M.I. Mendelev (2024), "to be published".
Notes: This Ni-Al-Nb potential is designed to simulate the effect of Nb on the dislocation migration in the γ (Ni solution in the fcc Al) and L12 (Ni3Al) phases. The potential correctly reproduces the Nb partitioning between γ and γ' phases.