First-Principles Study of Formation and Properties of Fcc-NdOx in Nd-Fe-B Sintered Magnets

Ying Chen; Satoshi Hirosawa; Shuichi Iwata

doi:10.4028/www.scientific.net/MSF.654-656.1674

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HomeMaterials Science ForumMaterials Science Forum Vols. 654-656First-Principles Study of Formation and Properties...

First-Principles Study of Formation and Properties of Fcc-NdO_x in Nd-Fe-B Sintered Magnets

Abstract:

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 Nd2O3-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.

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Materials Science Forum (Volumes 654-656)

Pages:

1674-1677

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.654-656.1674

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Online since:

June 2010

Authors:

Ying Chen, Satoshi Hirosawa, Shuichi Iwata

Keywords:

Cluster Expansion Method (CEM), fcc-NdO_x, First-Principle, Interface, NdFeB, Nd-O, Stability

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