• Open Access

Role of typical elements in Nd2Fe14X (X=B, C, N, O, F)

Yasutomi Tatetsu, Yosuke Harashima, Takashi Miyake, and Yoshihiro Gohda
Phys. Rev. Materials 2, 074410 – Published 31 July 2018

Abstract

The magnetic properties and structural stability of Nd2Fe14X (X=B, C, N, O, F) are theoretically studied by first-principles calculations focusing on the role of X. We find that B reduces the magnetic moment (per formula unit) and magnetization (per volume) in Nd2Fe14B. The crystal-field parameter A20r2 of Nd is not enhanced either, suggesting that B has minor roles in the uniaxial magnetocrystalline anisotropy of Nd. These findings are in contrast to the long-held belief that B works positively for the magnetic properties of Nd2Fe14B. As X changes from B to C, N, O, and F, both the magnetic properties and stability vary significantly. The formation energies of Nd2Fe14X and α-Fe relative to that of Nd2Fe17X are negative for X=B and C, whereas they are positive when X = N, O, and F. This indicates that B plays an important role in stabilizing the Nd2Fe14B phase.

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  • Received 9 February 2018
  • Revised 24 May 2018

DOI:https://doi.org/10.1103/PhysRevMaterials.2.074410

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yasutomi Tatetsu1,2,*, Yosuke Harashima2,3,†, Takashi Miyake2,3,4, and Yoshihiro Gohda1,2

  • 1Department of Materials Science and Engineering, Tokyo Institute of Technology, Yokohama 226-8502, Japan
  • 2ESICMM, National Institute for Materials Science, Tsukuba 305-0047, Japan
  • 3CD-FMat, National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8568, Japan
  • 4CMI2, MaDIS, National Institute for Materials Science, Tsukuba 305-0047, Japan

  • *tatetsu.y.aa@m.titech.ac.jp
  • yosuke-harashima@aist.go.jp

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Vol. 2, Iss. 7 — July 2018

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