[22a-P02-1~10] 1.4 Energy conversion, storage, resources and environment

[22a-P02-1] The analysis of elastic properties and stress-strain curves of LiCoO₂
using DFT calculations

〇(M1)Masato Torii¹, Takashi Kawakami¹, Shusuke Yamanaka¹, Mitsutaka Okumura¹ (1.Osaka Univ.)

Keywords:mechanical property, DFT calculation, lithium-ion battery

LiCoO₂ is a typical cathode material of Li ion batteries, so it is important to prevent its degradation because of mechanical stress. In this study, we created the stress-strain curves of LiCoO₂ along each direction using DFT calculations and evaluated its mechanical properties which were obtained by them. The Young’s modulus obtained by the stress-strain curve along X direction was 319.8 GPa which was similar to the data obtained by stress tensor.