We present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of A₂Ni₂TeO₆ (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.

我们使用一组可靠的A ₂ Ni ₂ TeO ₆原子间势参数系统地进行了广泛的分子动力学研究（其中A = Li、Na 和 K)。我们证明了原子间势的有效性，它代表了这类有前途的材料的各种结构和传输特性，并预测阳离子扩散随着层间距离的增加呈指数增长。模拟证明了与 Li 相比，K 和 Na 的较大离子半径相关的加宽层间距离之间的相关性。因此，我们的研究结果将较低的势能势垒、有利的阳离子路径和沿框架内阳离子扩散通道的较宽瓶颈尺寸（由较大的移动阳离子组成）与实验相一致。此外，我们阐明了层间距离和阳离子尺寸在阳离子扩散中的作用。我们的模拟研究揭示了层间距离对阳离子尺寸的支配地位，