固态电解质锂镧锆氧（LLZO）的研究进展

姜鹏峰, 石元盛, 李康万, 韩百川, 颜立全, 孙洋, 卢侠

Recent progress on the Li7La3Zr2O12 （LLZO） solid electrolyte

Pengfeng JIANG, Yuansheng SHI, Kangwan LI, Baichuan HAN, Liquan YAN, Yang SUN, Xia LU

图4 （a） Li3、（b）Li5、（c）Li7晶格中锂离子迁移活化能和相应的晶格模型[58]；（d）、（e）基于第一性原理分子动力学计算得到的锂离子概率分布密度图；（f）锂离子动力学Van Hove关联函数图[60]

Fig.4 Activation energy and corresponding lattice model of Li+ ions in (a) Li3, (b) Li5, (c) Li7 garnets. (d) The probability distribution map of Li+ ions ion LLZO marked with Li sites (partially filled green spheres), Li+ diffusion channels (green bars), and polyanion groups (purple and blue polyhedral), which are derived from simulations. (e) The spatial probability density of Li+ occupation by AIMD simulations. (f) The Van Hove correlation functions of Li+ ion upon diffusion from AIMD simulations