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First‐principles Study of Stability of Cu in the Nd‐rich and Nd Oxide Phases of Nd‐Fe‐B Permanent Magnet
Author(s) -
Saengdeejing Arkapol,
Chen Ying,
Matsuura Masashi,
Sugimoto Satoshi
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500393
Subject(s) - chemistry , magnet , copper , phase (matter) , oxide , coercivity , doping , cluster expansion , density functional theory , condensed matter physics , analytical chemistry (journal) , thermodynamics , computational chemistry , mechanical engineering , physics , organic chemistry , chromatography , engineering
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 N 2 O 3 ‐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.