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First-principles study of magnetic anisotropy in Cu-doped Nd-Fe-B magnets

2016 MRS Spring Meeting & Exhibit, Phoenix, Arizona, USA

2016.3.28-2016.04.01
(2016.03.08 更新)

Yasutomi Tatetsu, Shinji Tsuneyuki, and Yoshihiro Gohda

概要

To understand this coercivity improvement we simulated Cu-doped Nd2Fe14B/NdOx systems,which were discovered around triple junctions in annealed Nd-Fe-B magnets and Cu isthought to be around main-phase (Nd2Fe14B) grains by using the computational codeOpenMX. From the total energy analysis we found that substituting the Nd site with Cu at themain-phase interface gives a structure that is more stable than the one obtained bysubstituting at the subphase (NdOx) interface. We discovered that the anisotropy of Nd and Featoms at the interface are basically negative as reported in a previous study of the surfacecase for Nd atoms. Considering these negative anisotropy and the total energy analysis, weconclude that Cu substitution works effectively in terms of improvement of the coercivity.


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