固体電解質Li₆PS₅Cl 内部のLiイオン輸送特性に関する分子動力学解析

抄録

In order to improve the performance of all-solid-state lithium ion batteries, understanding the diffusion properties of lithium ions in solid electrolyte is necessary. However, because the diffusion properties of lithium ions are nanoscale phenomenon, and polycrystalline materials with grain boundaries are often used in the experiments, it is difficult to evaluate the physical properties of materials in ideal bulk crystal states. In this study, a molecular potential models are constructed and simulations by molecular dynamics method are performed to analyze the diffusion properties of lithium ions in the solid electrolytes.