Modified embedded atom method interatomic potentials for the Fe-Al, Fe- Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys

M Muralles and JT Oh and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 230, 112488 (2023).

DOI: 10.1016/j.commatsci.2023.112488

In this study, we developed interatomic potentials for the Fe-Al, Fe-Cu, Fe-Nb, Fe-W, and Co-Nb binary systems using the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The interatomic potentials were parameterized through fitting to available data on essential physical properties such as enthalpies of formation, structural parameters, and elastic constants. The fitted interatomic potentials are capable of accurately reproducing these properties, demonstrating a satisfactory level of concordance with data collected through experimentation, CALPHAD evaluations, and first-principles calculations. These potentials can be merged with existing MEAM potentials to study the physical metallurgy of multicomponent alloys such as FeCo-X (X = Al, Cu, Nb and W) and high entropy alloys (HEA), enabling deeper understanding of their unique properties at the atomic scale.

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