离子
扩散
分子动力学
电导率
锂(药物)
活化能
化学
离子电导率
快离子导体
从头算
各向异性
化学物理
热扩散率
原子物理学
材料科学
热力学
计算化学
物理化学
电解质
物理
内分泌学
医学
有机化学
量子力学
电极
作者
Kenji Miwa,Ryoji Asahi
标识
DOI:10.1016/j.ssi.2021.115567
摘要
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 Ea = 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.
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