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: Y.-K. Kim, H.-K. Kim, W.-S. Jung, and B.-J. Lee (2017), "Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys", Computational Materials Science, 139, 225-233. DOI: 10.1016/j.commatsci.2017.08.002.
Abstract: Interatomic potentials for the Ni-Ti and Ni-Al-Ti systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. The Ni-Ti binary potential reproduces fundamental materials properties (structural, elastic, thermodynamic, and thermal stability) of alloy systems in reasonable agreement with experiments, first-principles calculations and thermodynamic calculations. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in γ', γ-γ' phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.