[13a-2R-1~11] 9.5 New functional materials and new phenomena

[13a-2R-9] First Principles Analysis of Li Diffusion in Li₃BO₃ Amorphous State Electrolytes

〇Minoru Ikeda¹, Takahisa Ohno^1,2 (1.NIMS CMSU, 2.NIMS GREEN)

Keywords:Amorphous Electrolytes,First principles calculations,Li ion secondary battery

Recently, composite electrolyte Li₇La₃Zr₂O₁₂+amorphous Li₃BO₃ has attracted much attentions in the solid state Li ion secondary batteries due to its good conductivity. We have already reported the Li diffusion path of Li₇La₃Zr₂O₁₂. Therfore, we have investigated the Li diffusion in Li₃BO₃ using the first principles calculations. First we constructed several amorphous structures by melt and quench method. Then we analyzed Li diffusion based on the first principles molecular dynamics method.