Pertanika Journal of Science & Technology
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Pertanika ยท Universiti Putra Malaysia Press

Pertanika Journal of Science & Technology

Official journal of Universiti Putra Malaysia for scholarly work across science, engineering and related technologies.

e-ISSN 2231-8526 ISSN 0128-7680
Research article

Molecular dynamics study of the diffusion behaviour of Li in Li10GeP2S12

Kawano, S. and Iikubo, S.

Keywords Solid electrolytes, Li10GeP2S12, molecular dynamics simulation, Li-ion battery, activation energy, ion conductivity
Article content

Abstract

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 Li10GeP2S12, and a potential factor for good ion conductivity. Further, a high diffusion coefficient was observed in Li10P3S12, which is a good Li-ion conductor.