论文标题
$ \ text {li} _ {1+x} \ text {al} _x \ text {ti} _ {2-x} {（\ text {p} {p} \ text {o} _4）_ 3 $（latp）固体电子电解液，对li迁移的原子分析
Atomistic analysis of Li migration in $\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$ (LATP) solid electrolytes
论文作者
论文摘要
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations.我们改变了Al含量，并研究了其对LATP晶体结构和间隙液体迁移能量景观的影响。发现管理LI扩散的能量曲线受到迁移路径直接附近的位置的系统影响，我们得出了三种通用能量谱形状的简化分类方案。通过将Al/Ti-Ratio分离为化学和几何方面，分析了Al/Ti-Ratio对LI迁移的总体影响。这项工作为LATP中LI的离子电导率的资源有效计算检查提供了良好的基础，其Al/Ti浓度不同。
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] 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.
