Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte
作者： Matt J Clarke , James A Dawson , Timothy J Mays , M Saiful Islam , None
关键词: Ion 、 Vacancy defect 、 Chemical physics 、 Antiperovskite 、 Electrolyte 、 Lithium battery 、 Thermal conduction 、 Doping 、 Cluster analysis 、 Materials science
摘要: Solid-state batteries are currently attracting increased attention because of their potential for significant improvements in energy density and safety as compared to liquid electrolyte-based batteries. Lithium-rich antiperovskites, such as Li3OCl, are of particular interest, but the effects of doping on lithium mobility are not fully understood at the atomic level. Here, we investigate the impact of divalent cation (Mg2+, Ca2+, Sr2+, and Ba2+) and F–doping on the ion conduction properties of Li3OCl, using both defect simulation and molecular dynamics …
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