We examine the ionic migration of Li in LATP [Li_1+xAl_xTi_2−x(PO₄)₃] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content and investigate its effects on the crystal structure of LATP and on the migration energy landscape of interstitial Li ions. The energy profiles governing the Li diffusion are found to be systematically influenced by the position of Al ions in direct vicinity of the migration path, and we derive a simplified classification scheme of three universal energy profile shapes. The overall influence of the Al/Ti-ratio on the Li migration is analyzed by a separation into chemical and geometrical aspects. This work provides a solid basis for a resource-efficient computational examination of the ionic conductivity of Li in LATP with varying Al/Ti concentrations.

我们研究了LATP中Li的离子迁移[Li _{1+ x} Al _x Ti _{2− x}（PO ₄）₃固体电解质从原子观点出发，借助密度泛函理论计算。我们改变铝的含量，并研究其对LATP晶体结构和间质锂离子迁移能态的影响。发现控制Li扩散的能量分布受到迁移路径直接附近的Al离子位置的系统影响，我们推导了三种通用能量分布形状的简化分类方案。通过分为化学和几何方面，分析了Al / Ti比对Li迁移的总体影响。这项工作为资源节约型计算Al / Ti浓度变化的LATP中Li的离子电导率提供了坚实的基础。