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First-principles study on stability and magnetism of ZFe12 (Z from K to Rn) compounds

The 25th International Conference on Rare-Earth Permanent Magnets and Their Applications (REPM2018), Peking University, Beijing

2018年8月29日(水)

Zhufeng Hou (NIMS), Taro Fukazawa (AIST) , Yosuke Harashima (AIST), Kiyoyuki Terakura (NIMS) and Takashi Miyake (AIST, NIMS)

Abstract

The iron-based ThMn12-type compounds have attracted sustained attention for their application in permanent magnets. It has been reported that NdFe12Nx and Sm(Fe,Co)12 films exhibit excellent magnetic properties. However, their bulk phases have not been synthesized, and considered to be unstable. Hence, stable chemical composition which keeps good magnetic properties are anticipated. Using first-principles electronic structure calculations method, we have studied the hypothetical compounds ZFe12 (Z from K to Rn) with ThMn12 structure to explore the role of chemical elements Z in their stability and magnetism. We find that ZFe12 compounds only with Z = Sc, Y, Zr, Hf, Tb, Dy, Ho, Er, Tm, and Lu are stable against the elemental substances Z and Fe because their formation energies are negative. Among these ZFe12 compounds, ScFe12, YFe12, ZrFe12, LuFe12, and HfFe12 could have a magnetization of above 1.80 Tesla. We have also discussed the electronic structures. Calculated results for Fesite substitution will be also presented. These findings would provide useful information for selecting proper chemical elements in iron-based ThMn12-type compounds for desired stability and magnetization.


その他特記事項

 CDMSI, MI^2I



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文部科学省

文部科学省
元素戦略プロジェクト(活動紹介)
NIMS磁石パートナーシップ

元素戦略拠点

触媒・電池元素戦略拠点
触媒・電池元素戦略研究拠点 (京都大学)
東工大元素戦略拠点
東工大元素戦略拠点 (東京工業大学)
構造材料元素戦略研究拠点
構造材料元素戦略研究拠点 (京都大学)
高効率モーター用磁性材料技術研究組合
高効率モーター用 磁性材料技術研究組合