TY - JOUR
T1 - First-principles Study of Stability of Cu in the Nd-rich and Nd Oxide Phases of Nd-Fe-B Permanent Magnet
AU - Saengdeejing, Arkapol
AU - Chen, Ying
AU - Matsuura, Masashi
AU - Sugimoto, Satoshi
PY - 2016/6/1
Y1 - 2016/6/1
N2 - 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.
AB - 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.
KW - Cluster expansion
KW - First-principles
KW - Nd-Fe-B
KW - NdO
UR - http://www.scopus.com/inward/record.url?scp=84966429484&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84966429484&partnerID=8YFLogxK
U2 - 10.1002/jccs.201500393
DO - 10.1002/jccs.201500393
M3 - Article
AN - SCOPUS:84966429484
SN - 0009-4536
VL - 63
SP - 506
EP - 512
JO - Journal of the Chinese Chemical Society
JF - Journal of the Chinese Chemical Society
IS - 6
ER -