[15a-A205-1~10] 23.1 Joint Session N "Informatics"

[15a-A205-8] Synergy of Two-Element Substitution for Long-Life Battery Revealed by MI

〇Tomohiro Yoshida¹, Ryo Maezono^2,4, Kenta Hongo^3,4,5,6 (1.SMM, 2.Sch. Info. Sci., JAIST, 3.RCACI, JAIST, 4.RIKEN, 5.NIMS, 6.JST)

Keywords:Lithium-ion battery, Bayesian optimization, LiNiO2

We explore LiNiO₂-based cathode materials with two-element substitutions by an ab initio simulation based materials informatics (AIMI) approach. We conclude that the synergy never emerges from a common strategy restricted to combinations of “good” elements that individually improve the performance. In addition, we propose a guideline for the binary substitutions by elucidating the mechanism of crystal structure change.