Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation

K Sau and T Ikeshoji, PHYSICAL REVIEW MATERIALS, 6, 045406 (2022).

DOI: 10.1103/PhysRevMaterials.6.045406

Honeycomb-layered oxides have attracted recent attention because of their rich crystal chemistry. However, the atomistic mechanisms of cationic transport in these structures remain vastly unexplored. Herein, we perform an extensive, systematic molecular dynamics study on Na2LiFeTeO6 using combined force-field and first-principles-based molecular dynamics simulations. We use a refined set of interatomic potential parameters of a previously reported potential model that represents various structural and transport properties of this recently reported promising material for all-solid-state battery applications. The present simulation study elucidates the roles of octahedral ordering and entropic contributions in Na+ ion distribution in the ab plane. Our theoretical simulation also develops a ringlike atomistic diffusion mechanism and relevant atomistic energy barriers that help to understand the origin of fast ion conduction in honeycomb-layered oxides.

Return to Publications page