Second nearest-neighbor modified embedded atom method interatomic potentials for Na-M-Sn (M = Cu, Mn, Ni) ternary systems

Y Kim and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 206, 111305 (2022).

DOI: 10.1016/j.commatsci.2022.111305

Interatomic potentials for Mn-Sn, Ni-Sn, Na-Cu, Na-Mn, and Na-Ni binary systems and Na-Cu-Sn, Na-Mn-Sn, and Na-Ni-Sn ternary systems have been developed on the basis of the second nearest-neighbor modified embedded atom method (2NN MEAM) formalism. The potentials can describe various fundamental materials properties such as structural, elastic, thermodynamic, and thermal properties in reasonable agreement with experiments and DFT calculations. It is demonstrated that the potentials can be used for atomistic simulations to understand material phenomena and to search for optimal tin-based alloy anode materials for sodium ion batteries.

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