[S5] Element strategy for high performance permanent magnets 7 - Fundamental and basic research toward next-generation novel materials -(1)

[S5.7] First-principles study on structures of Nd-Fe alloys

*Ainai Yuta¹, Tatetsu Yasutomi², Terasawa Asako³, Gohda Yoshihiro³ (1. Department of Materials Science and Engineering, Tokyo Institute of Technology, 2. University Center for Liberal Arts Education, Meio University, 3. Department of Materials Science and Engineering, Tokyo Institute of Technology)

Keywords:first principles、Nd-Fe-B permanent magnets、alloy

Nd-Fe-B焼結磁石の結晶性二粒子粒界相は、fluorite構造を持つことが明らかとなった。また、Ga添加によるNd-Fe合金のエネルギー安定化は、Ndの5d軌道からGaの4p軌道への電子トランスファーが寄与している。