2023 Fiscal Year Final Research Report

Elucidation of local structures and mechanical properties in secondary battery materials and development of methods to establish design guidelines

Research Project

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Project/Area Number	20K05696
Research Category	Grant-in-Aid for Scientific Research (C)
Allocation Type	Multi-year Fund
Section	一般
Review Section	Basic Section 36020:Energy-related chemistry
Research Institution	National Institute of Advanced Industrial Science and Technology
Principal Investigator	Tanaka Shingo 国立研究開発法人産業技術総合研究所, エネルギー・環境領域, 総括研究主幹 (50357448)
Co-Investigator(Kenkyū-buntansha)	多田幸平国立研究開発法人産業技術総合研究所, エネルギー・環境領域, 主任研究員 (70805621)
Project Period (FY)	2020-04-01 – 2024-03-31
Keywords	電池材料 / 構造解析 / 計算科学
Outline of Final Research Achievements	We have carried out research into the local structure and mechanical properties of materials for secondary batteries such as Li-ion batteries and Na-ion batteries, making full use of computational science. Specifically, we have examined and improved the expansion of units that determine local regions, and performed first-principles calculations and local energy analysis for the negative electrode materials lithium titanate and sodium titanate. We have clarified that the flexibility of oxygen atoms is a major factor in enabling charging and discharging without significant volume change, even in sodium, which has a large ionic radius. Using data obtained from large-scale models that consider the degrees of freedom of Li and Na, we have performed learning using AI and established a scheme for searching for the most stable structure.
Free Research Field	電池材料
Academic Significance and Societal Importance of the Research Achievements	原子・電子レベルでの局所的な構造と機械的性質は、二次電池電極材料の基本特性だけでなく、寿命（サイクル特性）・劣化要因の解明やその解決策を考える上で極めて重要である。将来的には現在主に用いられているリチウム、コバルト、ニッケルといった元素種は、資源制約・循環経済・経済安全保障の観点からその使用に制限がかかることが予想される。そういった環境の中で、省資源化・元素代替を進めるためにはより精緻な材料・システムのデザインが求められるため、新規の材料開発への指針提供を行うツールとしてますますニーズが高まっていくと考えている。