Molecular Dynamics Study of Li-ion Transport Properties in Solid Electrolyte Li₆PS₅Cl

Abstract

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.