First-principles study of formation and properties of Fcc-NdOx in Nd-Fe-B sintered magnets

Ying Chen, Satoshi Hirosawa, Shuichi Iwata

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Citations (Scopus)


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.

Original languageEnglish
Title of host publicationPRICM7
PublisherTrans Tech Publications Ltd
Number of pages4
ISBN (Print)0878492550, 9780878492558
Publication statusPublished - 2010
Event7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7 - Cairns, QLD, Australia
Duration: 2010 Aug 22010 Aug 6

Publication series

NameMaterials Science Forum
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752


Other7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7
CityCairns, QLD


  • Cluster expansion method (CEM)
  • Fcc-NdO
  • First-principles
  • Interface
  • Nd-Fe-B
  • Nd-O
  • Stability

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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