The molecular dynamics simulations have been performed for tetragonal Li₁₀GeP₂S₁₂ (LGPS) to investigate the Li-ion conductivity and underlying diffusion mechanism. The atomic interactions are simulated by the machine learning potential which provides accuracy comparable to ab-initio calculations and enable to collect statistics at root temperature. The obtained Li sites are consistent with the four-site model identified by the experiments. The Li-ion conductivity at 300 K and the activation energy are predicted to be σ = 12 mS/cm and E_a = 226 meV, respectively, which are in remarkable agreement with the experimental data. It is found that the ratio of the Li-ion diffusivity in the c direction to that in the ab plane is approximately three and the activation energies for both components are almost identical, suggesting a small anisotropy for Li-ion diffusion in LGPS. Our numerical experiment clearly indicates that the diffusion along the in-plane two-dimensional paths is the rate-limiting process in the overall diffusion.

已经对四方Li ₁₀ GeP ₂ S ₁₂（LGPS）进行了分子动力学模拟，以研究锂离子电导率和潜在的扩散机理。原子相互作用是通过机器学习潜能来模拟的，该潜能提供了与从头算起的计算相当的准确性，并能够在根温度下收集统计信息。获得的Li位点与​​实验确定的四位点模型一致。锂离子在300 K时的电导率和活化能预计为σ  = 12 mS / cm和E _a 分别为226 meV和实验数据。发现锂离子在c方向上的扩散率与在ab平面上的扩散率之比约为3，并且两个分量的激活能几乎相同，这表明LGPS中锂离子扩散的各向异性较小。我们的数值实验清楚地表明，沿面内二维路径的扩散是整个扩散过程中的限速过程。