离子
离子电导率
快离子导体
锂(药物)
化学物理
扩散
离子键合
电解质
从头算
化学
分子动力学
材料科学
物理化学
计算化学
热力学
物理
电极
内分泌学
医学
有机化学
作者
Ming Lei,Bo Li,Hongjun Liu,De‐en Jiang
标识
DOI:10.1002/anie.202315628
摘要
The LiTaCl6 solid electrolyte has the lowest activation energy of ionic conduction at ambient conditions (0.165 eV), with a record high ionic conductivity for a ternary compound (11 mS cm-1 ). However, the mechanism has been unclear. We train machine-learning force fields (MLFF) on ab initio molecular dynamics (AIMD) data on-the-fly and perform MLFF MD simulations of AIMD quality up to the nanosecond scale at the experimental temperatures, which allows us to predict accurate activation energy for Li-ion diffusion (at 0.164 eV). Detailed analyses of trajectories and vibrational density of states show that the large-amplitude vibrations of Cl- ions in TaCl6- enable the fast Li-ion transport by allowing dynamic breaking and reforming of Li-Cl bonds across the space in between the TaCl6- octahedra. We term this process the dynamic-monkey-bar mechanism of superionic Li+ transport which could aid the development of new solid electrolytes for all-solid-state lithium batteries.
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