材料科学
价(化学)
锂(药物)
快离子导体
导电体
密度泛函理论
离子键合
离子电导率
电解质
价键理论
离子
电导率
化学物理
纳米技术
计算化学
物理化学
化学
分子
电极
复合材料
分子轨道
内分泌学
有机化学
医学
作者
Ru Xiao,Hong Li,Liquan Chen
标识
DOI:10.1016/j.jmat.2015.08.001
摘要
Looking for fast lithium ion conductors as solid state electrolytes is of great significance to achieve better safety for next generation lithium batteries. As an important prerequisite for developing all-solid-state lithium secondary batteries, the materials with high lithium ionic conductivity and inhibited electronic conductivity must be found. By implementing the bond-valence code and the automation simulation flow, we perform the high-throughput bond-valence calculations to screen fast lithium ion conductors from more than 1000 lithium-contained compounds in ICSD database. The candidate structures are identified and their kinetic properties as well as electronic structures are analyzed through bond-valence method and density functional theory calculations, respectively. The promising structures are selected to be further optimized in the future.
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