Understanding and Optimization of Hard Magnetic Compounds from First Principles / 第一原理からの磁石化合物の理解と最適化
- Resource Type
- Journal Article
- Authors
- Hisazumi AKAI; Takashi MIYAKE; Taro FUKAZAWA; Yosuke HARASHIMA; 三宅 隆; 原嶋 庸介; 深澤 太郎; 赤井 久純
- Source
- 粉体および粉末冶金 / Journal of the Japan Society of Powder and Powder Metallurgy. 2022, 69(Supplement):99
- Subject
- first-principles calculation
materials informatics
permanent magnet
rare earth
- Language
- Japanese
- ISSN
- 0532-8799
1880-9014
First-principles calculation based on density functional theory is a powerful tool for understanding and designing magnetic materials. It enables us to quantitatively describe magnetic properties and structural stability, although further methodological developments for the treatment of strongly-correlated 4f electrons and finite-temperature magnetism are needed. Here, we review recent developments of computational schemes for rare-earth magnet compounds, and summarize our theoretical studies on Nd2Fe14B and RFe12-type compounds. Effects of chemical substitution and interstitial dopants are clarified. We also discuss how data-driven approaches are used for studying multinary systems. Chemical composition can be optimized with fewer trials by the Bayesian optimization. We also present a data-assimilation method for predicting finite-temperature magnetization in wide composition space by integrating computational and experimental data.