Effects of trace elements on the crystal field parameters of Nd ions at the surface of Nd$_2$Fe$_{14}$B grains

Yuta Toga; Tsuneaki Suzuki; Akimasa Sakuma

doi:10.1063/1.4922500

paper

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

arXiv:1502.07822 · doi:10.1063/1.4922500

Abstract

Using first-principles calculations, we investigate the positional dependence of trace elements such as O and Cu on the crystal field parameter $A_{2}^{0}$ , proportional to the anisotropy constant $K_{u}$ of Nd ions placed at the surface of Nd $_{2}$ Fe $_{14}$ B grains. The results suggest the possibility that the $A_{2}^{0}$ parameter of Nd ions at the (001) surface of Nd $_{2}$ Fe $_{14}$ 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 $A_{2}^{0}$ , while for Cu additions $A_{2}^{0}$ remains positive regardless of Cu's position. Thus, Cu atoms are expected to maintain a positive local $K_{u}$ of surface Nd ions more frequently than O atoms when they approach the grain surfaces in the Nd-Fe-B grains.

arXiv comment6 pages, 6 figures

Effects of trace elements on the crystal field parameters of Nd ions at the surface of Nd2​Fe14​B grains

Abstract

Cited by in corpus (4)

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