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: R. Fereidonnejad, A.O. Moghaddam, and M. Moaddeli (2022), "Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems", Computational Materials Science, 213, 111685. DOI: 10.1016/j.commatsci.2022.111685.
Abstract: Interatomic potentials for the Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The fundamental materials properties (structural, thermodynamic and elastic behaviors of different intermetallics) could be readily described with the potentials using molecular dynamic simulation (MD), in rational agreements with experimental or first principles data. The potentials are further utilized to develop an interatomic potential for the (TiZrNbHfTa)Al3 high entropy intermetallic compound (HEIC), which open the door to understand atomic scale behavior of HEICs.