First-principles Study of Stability of Cu in the Nd-rich and Nd Oxide Phases of Nd-Fe-B Permanent Magnet

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Abstract

In the Nd-Fe-B permanent magnet materials, existing of small amount of copper can increases the coercivity which is very important property of the magnet. In order to understand the microscopic mechanism of the effect of copper on the properties of the Nd-Fe-B magnet, first-principles calculations based on density functional theory coupled with cluster expansion method are performed to investigate the phase stability in Cu-doped Nd and Nd-O system. Calculations revealed that Cu is stable in both NdO-ZnS and N2O3-cI80 structures in a wide oxygen concentration range and the possible existing state of Cu in Nd-rich phase might be a solid solution of (Nd,Cu)O-ZnS.

Original languageEnglish
Pages (from-to)506-512
Number of pages7
JournalJournal of the Chinese Chemical Society
Volume63
Issue number6
DOIs
Publication statusPublished - 2016 Jun 1

Keywords

  • Cluster expansion
  • First-principles
  • Nd-Fe-B
  • NdO

ASJC Scopus subject areas

  • Chemistry(all)

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