[18a-C309-1~10] 8.2 Plasma deposition of thin film, plasma etching and surface treatment

[18a-C309-9] Observation of Li diffusion in Si crystal by first-principles accelerated molecular dynamics simulation

〇Masahiro Yamamoto¹, Akio Ishii², Shuhei Shinzato², Shigenobu Ogata² (1.Panasonic, 2.Osaka Univ.)

Keywords:molecular dynamics, first principle, diffusion

We developed first-principles molecular dynamics that is suitable for practical use to obtain the accurate reaction rate of thermally-activated events. We applied the method to Li diffusion in Si crystal and the obtained diffusion coefficients were in good agreement with the experimental results.