Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential development. Optimization of the potential parameters to a well-converged set of density-functional theory DFT forces, energies, and stresses produces a reliable and t...

Magnesium, the lightest structural metal, needs to improve its strength and formability at room temperature for commercialization. Manganese is an alloying element that can of magnesium through forming intermetallic compounds. However, effect on has not yet been clarified. To identify effect, interatomic potential Mg–Mn binary system developed basis second nearest-neighbor modified embedded-ato...