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Effects of Cu doping in Nd2Fe14B/NdOx interfaces studied from first principles

ESICMM-G8 Symposium on Next Generation Permanent Magnets, Tsukuba, Japan

2015.6.18-19
(2015.06.23 更新)

Yasutomi Tatetsu, Taisuke Ozaki, Shinji Tsuneyuki, and Yoshihiro Gohda

概要/Abstract

Understanding of magnetic interactions between grain boundaries and main phases in Nd2Fe14B magnets might be significant in order to elucidate the mechanism of its magnetic anisotropy energy (MAE) and why its coercivity is small compared to the ideal one. The coercivity of Nd2Fe14B magnets can be enhanced by the Nd-Cu grain boundary diffusion process. To clarify the mechanism of the enhancement of the coercivity in the above cases, we calculated the Cu doped Nd2Fe14B/NdOx system by using the computational code OpenMX which is based on density functional theory. In order to simulate realistic structures, we calculated the main phase of Nd1.75Cu0.25Fe14B in which one Nd site at interfaces is substituted for Cu and found that substituting Nd for Cu at the 4g site is more stable than at the 4f site comparing total energies of these two phases. From the total energy analysis, substituting Cu for Nd in Nd2Fe14B is more stable than in NdOx.



研究活動

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