[10a-N302-1~11] 18.1 Materials Informatics

10:00 AM - 10:15 AM JST(1:00 AM - 1:15 AM UTC)

[10a-N302-5] Quantum-Inspired Exploration of Lithium-Ion Battery Cathode Materials Based on Phase-Stability Metrics

〇Kazuhiro Hashiguchi¹, Manabu Mizobuchi¹, Hideyuki Jippo¹, Makoto Saito², Yoshinori Suga² (1.Fujitsu Ltd., 2.Toyota Motor Corp.)

Keywords:

Materials Informatics,Digital Annealer,Optimization

In the development of advanced functional materials, efficient exploration of compositions and atomic arrangements that satisfy desired properties is crucial. However, identifying phase-stable structures from a vast number of combinations is not easy. Previously, the effectiveness of stable structure search, using total energy as the objective variable, has been demonstrated by combining Fujitsu Quantum-inspired Computing Digital Annealer, with density functional theory calculations performed by Quantum Espresso. In this study, we focused on minimizing the Energy above hull (E_hull), a phase stability indicator, and investigated the applicability of this optimization method to more practical exploration characteristics.