Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation
K Sau and T Ikeshoji, SOLID STATE IONICS, 383, 115982 (2022).
We present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of A(2)Ni(2)TeO(6) (where A = Li, Na, and K). We demonstrate the effectiveness of the inter-atomic potential that represents various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer distances associated with the larger ionic radii of K and Na compared to Li. Whence, our findings connect lower potential energy barriers, favorable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to agreement with experiment. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our simulation studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.
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