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Title: Effects of trace elements on the crystal field parameters of Nd ions at the surface of Nd{sub 2}Fe{sub 14}B grains

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.
Authors:
; ;  [1]
  1. Department of Applied Physics, Tohoku University, Sendai 980-8579 (Japan)
Publication Date:
OSTI Identifier:
22412913
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; ATOMS; COPPER; CRYSTAL FIELD; CRYSTAL STRUCTURE; EQUILIBRIUM; IRON BORIDES; NEODYMIUM COMPOUNDS; NEODYMIUM IONS; OXYGEN; SURFACES; TRACE AMOUNTS