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First-principles study on element-doping effects in Nd-Fe-B sintered magnets

Intermag 2017, Dublin, Ireland

2017年4月26日(水)

Yasutomi Tatetsu, Shinji Tsuneyuki, and Yoshihiro Gohda

Abstract

we performed first-principles calculations for grain-boundary model structures, Nd2Fe14B/Nd6(Fe, Ga)14. We set two types of model structures and all atomic positions and cell parameters were optimized. Atomic positions of the inner region of the subphase, Nd6Fe13Ga, are barely changed after the structural optimization. On the other hand, interfaces have complicated structures. In the Nd2Fe14B surface system, K1 of Nd at the surface shows strong in-plane anisotropy. In our grain-boundary model structures, K1 of Nd is improved compared with that of the surface system because of Nd6Fe13Ga existing at the interface. From an analysis of spin electron densities at the interface, Nd 5d-electron distribution stretches to longitudinal direction due to the surrounding atoms, which increases K1 of Nd. By comparing the magnetic anisotropy improvement from the surface system in Cu-doped model systems with that of Ga-doped model systems, Ga doping works effectively in terms of improving K1 of Nd at the interface.


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元素戦略拠点

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東工大元素戦略拠点 (東京工業大学)
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構造材料元素戦略研究拠点 (京都大学)
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