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.
See Computed Properties Notes: This file was provided by Mikhail Mendelev on April 3, 2026. See the pot.in file for example LAMMPS inputs for using the potential. File(s):
This page displays computed properties for the 2026--Mendelev-M-I--Y-O-Ni--LAMMPS--ipr1 implementation of the 2026--Mendelev-M-I--Y-O-Ni potential. Computed values for other implementations can be seen by clicking on the links below: