Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems

J Wang and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 188, 110177 (2021).

DOI: 10.1016/j.commatsci.2020.110177

Interatomic potentials for V-M (M = Cu, Mo, Ti) binary systems have been developed within the framework of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials reproduce a wide range of fundamental material properties such as thermodynamic and structural properties of compound and solution phases in reasonable agreement with experimental data or CALPHAD and first-principles calculations. The reasonable reproduction of material properties implies that the potentials can be combined with those of V-H and M-H systems for a permeability study of hydrogen in vanadium alloys or can be extended for further development of V-containing ternary system potentials.

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