[16a-A31-1~9] 6.3 Oxide electronics

[16a-A31-1] First Principles Determination of cubic Li₇La₃Zr₂O₁₂/amorphous Li₃BO₃ Composite Electrolyte Interface and the Analysis of Li Inter Diffusion across this interface

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

Keywords:Li secondary ion battery, Solid state electrolyte, First principles calculations

Recently, Li₇La₃Zr₂O₁₂(LLZO) /Li₃BO₃(LBO) composite elctrolytes are widely investigated due to its high Li ion conductivity. In our previous report, we obtained the amorphous LBO structure using the first principles molecular dynamics under the NVT conditions and showed its activation energy of Li is at least lower than that of LLZO electrolyte. In this report, we first construct the interface structure model of the c-LLZO/a-LBO composite electrolyte. Then we simulated this interface structure model at 1200K in 300 ps using the first principles MD. We report the analysis of the Li inter diffusion across this interface.