Alloying Effects on Superionic Conductivity in Lithium Indium Halides for All-Solid-State Batteries
Alloying Effects on Superionic Conductivity in Lithium Indium Halides for All-Solid-State Batteries
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DOI：
10.1063/1.5011378
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发表时间：
2018-02
期刊：
影响因子：
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通讯作者：
N. Adelstein
中科院分区：
文献类型：
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作者：
N. Adelstein
阴离子合金化是调节卤化物基无机固体电解质离子导电性的一种很有前途的工程策略。利用第一性原理分子动力学模拟和电子结构分析，从应变、化学和微观结构等方面解释了Li3InBr6−xClx的合金化效应。我们发现，应变和键化学可以通过合金化来调节，并影响激活能和最大扩散系数。通过假定合金分为富溴区和富氯区，可以理解x=3和x=6组分的相似导电率。相分离增加了界面和扩展的Cl-区的扩散系数，表明微观结构效应是关键。突出了与其他卤化物快离子导体的相似之处。
Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li3InBr6−xClx, in terms of strain, chemistry, and microstructure, using first-principles molecular dynamics simulations and electronic structure analysis. We find that strain and bond chemistry can be tuned through alloying and affect the activation energy and maximum diffusivity coefficient. The similar conductivities of the x = 3 and x = 6 compositions can be understood by assuming that the alloy separates into Br-rich and Cl-rich regions. Phase-separation increases diffusivity at the interface and in the expanded Cl-region, suggesting microstructure effects are critical. Similarities with other halide superionic conductors are highlighted.