Calculation update! The crystal structure tables have been updated as they now use the current Materials Project (mp-) reference structures, and calculations that previously threw errors were re-ran after a minor bug fix.
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. Plummer, J.P. Tavenner, M.I. Mendelev, Z. Wu, and J.W. Lawson (2024), "to be published".
Notes: This potential was developed to simulate the solidification of the Ni rich Ni-O alloys, oxidation of Ni and the interaction between dislocation and NiO precipitates in fcc Ni.
See Computed Properties Notes: These files were provided by Mikhail Mendelev on October 22, 2024. Update: coul/ctip is available in LAMMPS starting with the 19Nov2024 release. File(s):