Effects of trace elements on the crystal field parameters of Nd ions at the surface of Nd{sub 2}Fe{sub 14}B grains
- Department of Applied Physics, Tohoku University, Sendai 980-8579 (Japan)
Using first-principles calculations, we investigate the positional dependence of trace elements such as O and Cu on the crystal field parameter A{sub 2}{sup 0}, proportional to the magnetic anisotropy constant K{sub u} of Nd ions placed at the surface of Nd{sub 2}Fe{sub 14}B grains. The results suggest the possibility that the A{sub 2}{sup 0} parameter of Nd ions at the (001) surface of Nd{sub 2}Fe{sub 14}B grains exhibits a negative value when the O or Cu atom is located near the surface, closer than its equilibrium position. At the (110) surface, however, O atoms located at the equilibrium position provide a negative A{sub 2}{sup 0}, while for Cu additions A{sub 2}{sup 0} remains positive regardless of Cu's position. Thus, Cu atoms are expected to maintain a positive local K{sub u} of surface Nd ions more frequently than O atoms when they approach the grain surfaces in the Nd-Fe-B grains.
- OSTI ID:
- 22412913
- Journal Information:
- Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 22 Vol. 117; ISSN JAPIAU; ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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