4.7 Article

The partitioning of La and Y in Nd-Fe-B magnets: A first-principles study

期刊

JOURNAL OF ALLOYS AND COMPOUNDS
卷 549, 期 -, 页码 366-369

出版社

ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2012.10.056

关键词

Nd2Fe14B; Magnetic materials; Density functional

资金

  1. DARPA/ARO [W911NF-08-1-0249]
  2. ARO [W911NF-11-1-0507]
  3. Natural and Engineering Research Council of Canada
  4. Fonds pour la Formation de Chercheurs et l' Aide a la Recherche, Quebec
  5. National Natural Science Foundation of China [61078059]
  6. Innovation Project of Tianjin Normal University [52X09038]

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Partial replacement of Nd by Y and La helps to decrease temperature coefficients of remanent magnetization for Nd2Fe14B (2:14:1) based magnets. The efficiency of La/Y doping depends on the distribution of La/Y in the multi-phase microstructure of a Nd-Fe-B magnet. To understand and control the La/Y redistribution, the partitioning of La/Y in 2:14:1 and Nd-rich grain boundary phase have been studied by a first-principles density functional calculation. The total energy calculations indicate that La and Y prefer to enter the 4g and 4f sites in the 2:14:1 phase, respectively. The substitution energies of La and Y in 2:14:1 are positive (0.41 eV/atom) and negative (-0.38 eV/atom), respectively. The results indicate that Y prefers to enter the 2:14:1 phase while La tends to be expelled from 2:14:1 phase to Nd-rich grain boundary phase. This is the thermodynamic origin for the different partition behavior of La and Y in Nd-Fe-B magnets, which affects the magnetic properties. (C) 2012 Elsevier B.V. All rights reserved.

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