We investigated the dynamical and polarizable properties of Li₇P₃S₁₁, which is a fast Li-conducting material, by performing ab initio molecular dynamics simulations. A zone analysis based on Li migration highlighted the effective path along which Li diffuses in the crystal. The effective Li diffusion was analyzed in terms of the dynamics and polarizability of the sulfur surrounding the Li migration path. High flexibility and large anisotropic polarizability were the characteristics identified as necessary for the formation of an effective Li migration path. These findings provide principles for understanding Li conduction in solid-state electrolytes.

中文翻译：

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固态电解质中的锂传导途径：动力学和极化率的见解

我们通过进行从头开始的分子动力学模拟，研究了Li ₇ P ₃ S ₁₁的动力学和极化特性，Li ₇ P ₃ S ₁₁是一种快速的锂导电材料。基于锂迁移的区域分析突出了锂在晶体中扩散的有效路径。根据Li迁移路径周围硫的动力学和极化率，分析了有效的Li扩散。高柔韧性和大的各向异性极化率是形成有效的Li迁移路径所必需的特性。这些发现为理解固态电解质中的锂传导提供了原理。