[19p-H111-1~22] 6.3 Oxide electronics

[19p-H111-13] First principles determination of amorphous Li₃BO₃ electrolyte using NPT ensemble and the analysis of Li diffusion in this theoretical model

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

Keywords:amorphous electrolyte,First principles calculations,Li ion secondary battery

Recently, LiLaZrO+LiBO3 composite electrolyte has attracted much attention. With our previous report, we reported that the activation energy of Li in amorphous LBO was similar to that of LLZO electrolyte using the first principles molecular dynamics simulation with NVT ensemble. In this report, we report a new amorphous LBO electrolyte based on NPT ensemble ab-initio md simulations. Our obtained activation energy of Li in this structure is 0.63 ev for higher temperature, whereas 0.21 eV for low temperature. The activation energy of Li depends on the temperature due to the different internal structure change.