Molecular dynamics study of the diffusion behaviour of Li in Li₁₀GeP₂S₁₂

In this study, we investigated the anisotropic Li diffusion in Li₁₀GeP₂S₁₂ using a molecular dynamics method. Although the calculated ion conductivity is slightly lower in comparison to the calculated and experimental ion conductivity of previous studies, our results support anisotropic Li diffusion. These findings show that the anisotropic Li diffusion estimated from the activation energy is an important property of Li₁₀ GeP₂ S₁₂, and a potential factor for good ion conductivity. Further, a high diffusion coefficient was observed in Li₁₀P₃S₁₂, which is a good Li-ion conductor.