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: A. Ostovari Moghaddam, R. Fereidonnejad, M. Moaddeli, D. Mikhailov, A.S. Vasenko, and E. Trofimov (2025), "Second nearest-neighbor modified embedded-atom method interatomic potentials for the Zr-X (X = Co, Fe, Ni) binary alloys", Computational Materials Science, 247, 113534. DOI: 10.1016/j.commatsci.2024.113534.
Abstract: The second nearest-neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials were developed for Zr-X (X = Co, Fe, Ni) binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Zr-Co, Zr-Fe and Zr-Ni binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The results obtained by MD simulation using the 2NN-MEAM potentials exhibited good consistency with the experimental data or first-principles calculations. The potentials can be utilized to investigate the atomic scale physical metallurgy of Zr-based binary, multinary and high entropy alloys and adjust their composition and microstructure to meet the specific requirements entailed in harsh environments.