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First-Principles Study on the Magnetic Anisotropy of Ga-Added Nd-Fe-B Magnets

Frontiers in Materials Science 2017 (Greifswald)

2017年9月5日(火)

Yasutomi Tatetsu, Shinji Tsuneyuki, Yoshihiro Gohda

Abstract

In order to understand the relationship between the existence of Nd6Fe13Ga forming theinterface with the main phase and the coercivity of Nd-Fe-B magnets, we performed first-principles calculations for Nd2Fe14B/Nd6Fe13Ga grain-boundary-model structures using acomputational code OpenMX. The main purpose of this study is to investigate whetherNd6Fe13Ga is able to improve the magnetic anisotropy K1 of Nd at the interface withNd2Fe14B. We also calculated the formation energies of several model structures. All atomicpositions and cell parameters were optimized. After the structural optimization, we can seethat atomic positions of the inner region of Nd2Fe14B and Nd6Fe13Ga are barely changedafter the structural optimization. On the other hand, the interfaces have complicatedstructures. We also find that the K1 recovery of Nd at the interface of the main phase in theNd2Fe14B/Nd6Fe13Ga systems is better than that of Cu-doped Nd-Fe-B grain boundarymodel systems that we calculated in the previous study. By analyzing the spin densities of Ndat the interface, we conclude that Nd 5d-electron distribution stretches to the longitudinaldirection due to Nd6Fe13Ga, which leads to increasing K1 of Nd.


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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