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First-principles approach to the magnetic anisotropy at the grain boundaries of Nd-Fe-Bmagnets

Junjiro Kanamori Memorial International Symposium

2017年9月28日(木)

立津慶幸、常行真司、合田義弘

Abstract

On the basis of experimental facts, we performed first-principles calculations for Cu- or Ga-added grain-boundary (GB) model structures. We use the computational code OpenMX. Wechose several kinds of model structures and all atomic positions and cell parameters wereoptimized. After structural optimizations, we find that all interfaces have complicatedstructures. In the Nd2Fe14B surface system, K1 of Nd exposed to the surface shows strongin-plane anisotropy. In our GB model structures, K1 of Nd is improved compared with that ofthe surface system because of Cu or Ga existing around the interface (see figure). From ananalysis of spin electron densities at the interface, Nd 5d-electron distribution stretches tolongitudinal direction due to the surrounding atoms, which increases K1 of Nd. By comparingthe magnetic anisotropy improvement of the surface system with that of Cu- or Ga-addedmodel systems, Cu and Ga additions works effectively in terms of improving K1 of Nd at theinterface.


研究活動

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