Li ion diffusion behavior of Li₃OCl solid-state electrolytes with different defect structures: insights from the deep potential model

Abstract

Li3OX (X=Cl, Br), a lithium-rich anti-perovskite material developed in recent years, has received tremendous attention due to its high ionic conductivity of >10-3 S/cm at room temperature. However, the origin...

Exploring the effects of defect concentrations and distribution on Li diffusion in Li3OBr solid-state electrolyte using a deep potential model

“…Our recent research on the Li ion transport properties of Li 3 OCl materials shows a positive correlation between defect concentration and ionic conductivity. 48 Therefore, in order to better understand the low ionic conductivity of Li 3 OBr observed in previous experiments, 25,26 it is necessary to further explore the influence of defect concentration. On the other hand, the distribution of defects may be another factor affecting the Li ion transportation properties.…”

“…(1) Training: the DP model was trained using DeepMD-kit software based on a deep neural network (a detailed description of the principles of DP can be found in our previous work 48 ). The size of the embedding network was set to [25, 50, 100] to construct an atom-centered descriptor for obtaining the atomic information matrix.…”