Second nearest-neighbor modified embedded atom method interatomic potentials for the Na unary and Na-Sn binary systems

YM Kim and WS Ko and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109953 (2020).

DOI: 10.1016/j.commatsci.2020.109953

Interatomic potentials for pure sodium and sodium-tin binary systems are 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 agreements with experimental data and density functional theory (DFT) calculations. It is demonstrated that the potentials can be used for the development of sodium-tin-X ternary potentials and atomistic simulations to understand material phenomena and to search for tin-based alloy anode materials for sodium ion batteries.

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