Elucidating Anisotropic Ionic Diffusion Mechanism in Li3YCl6 with Molecular Dynamics Simulations
Jiazhong Geng,
Zihan Yan,
Yizhou Zhu
Abstract:Halide-based solid electrolytes have emerged as promising materials for the development of solid-state batteries, due to their high ionic conductivity and excellent chemical properties. Li 3 YCl 6 is a prototype halide-based superionic material that features anisotropic ionic diffusion. Elucidating the ionic transport and optimizing the conductivity in such anisotropic materials are crucial for enhancing the performance of solid-state batteries. In this work, by using molecular dynamics simulations with a mach… Show more
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