Enhanced Interatomic Potential for Skutterudite CoSb3 in Molecular Dynamics Simulations

To find a suitable potential for the interatomic interactions in molecular dynamics (MD) simulations for the study of the mechanical properties of the nanostructured thermoelectric material CoSb3, the advantages and disadvantages of existing potentials for the material are first reviewed and discussed, and then an enhanced potential is proposed in which both bond-stretching and bond-angle distortions are considered. The structural stability and elastic properties of the crystalline CoSb3 model within the developed potential are validated at finite temperature using classic MD tests. Comparison of the mechanical behavior of bulk single-crystal CoSb3, including the stress–strain curve and configuration evolution under tension, shows that the enhanced potential exhibits better reliability than the other potentials. Finally, the significance of the potential and its possible further improvement for broader application are briefly discussed.