The 63rd JSAP Spring Meeting, 2016

Presentation information

Oral presentation

6 Thin Films and Surfaces » 6.3 Oxide electronics

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

Sat. Mar 19, 2016 1:15 PM - 7:00 PM H111 (H)

Kazunori Ueno(Univ. of Tokyo), Takashi Tsuchiya(Tokyo Univ. of Sci.)

4:30 PM - 4:45 PM

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

Minoru Ikeda1, Takahisa Ohno1,2 (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.