TY - GEN
T1 - First-principles study of formation and properties of Fcc-NdOx in Nd-Fe-B sintered magnets
AU - Chen, Ying
AU - Hirosawa, Satoshi
AU - Iwata, Shuichi
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2010
Y1 - 2010
N2 - The NdOx phase formed at the Nd/Nd-Fe-B interface in Nd-sputtered Nd-Fe-B sintered magnets is paid rather attention recently due to its important role in coercivity generation of surface Nd-Fe-B grains. Its crystal structures have been reported to vary with the change of the oxygen concentration, and the disorder fcc phase derived from Nd2O 3-C-type structure to be the main form of existence. To understand the formation mechanism of this fcc-NdOx interfacial phase, the stability of all oxygen concentration range of Nd-O system has been investigated from the first principles. Based on LSDA+U calculations for selected ordered phases at various oxygen concentration in Nd-O, the Cluster Expansion Method (CEM) is applied to evaluate the formation energy, density of states and other properties of disorder phase.
AB - The NdOx phase formed at the Nd/Nd-Fe-B interface in Nd-sputtered Nd-Fe-B sintered magnets is paid rather attention recently due to its important role in coercivity generation of surface Nd-Fe-B grains. Its crystal structures have been reported to vary with the change of the oxygen concentration, and the disorder fcc phase derived from Nd2O 3-C-type structure to be the main form of existence. To understand the formation mechanism of this fcc-NdOx interfacial phase, the stability of all oxygen concentration range of Nd-O system has been investigated from the first principles. Based on LSDA+U calculations for selected ordered phases at various oxygen concentration in Nd-O, the Cluster Expansion Method (CEM) is applied to evaluate the formation energy, density of states and other properties of disorder phase.
KW - Cluster expansion method (CEM)
KW - Fcc-NdO
KW - First-principles
KW - Interface
KW - Nd-Fe-B
KW - Nd-O
KW - Stability
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U2 - 10.4028/www.scientific.net/MSF.654-656.1674
DO - 10.4028/www.scientific.net/MSF.654-656.1674
M3 - Conference contribution
AN - SCOPUS:77955503062
SN - 0878492550
SN - 9780878492558
T3 - Materials Science Forum
SP - 1674
EP - 1677
BT - PRICM7
PB - Trans Tech Publications Ltd
T2 - 7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7
Y2 - 2 August 2010 through 6 August 2010
ER -