期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 721, 期 -, 页码 476-481出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2017.04.155
关键词
Permanent magnets; Rare earth alloys and compounds; Preferential site ordering; Neutron diffraction; Computer simulations
资金
- Elements Strategy Initiative Center for Magnetic Materials (ESICMM) under the outsourcing project of the Ministry of Education, Culture, Sports, Science, and Technology (MEXT)
We compared site occupancies of Dy ion in (Nd1-xDyx)2Fe(14)B (x = 0.133,0.5), derived from powder neutron diffraction data, with theoretical results obtained from a combination of ab initio and thermodynamic calculations. Neutron diffraction showed that the Dy ion favors the 4f site with smaller WignerSeitz atomic cell for both samples, as partly reported in literature [Yelon et al., J. Appl. Phys. 60 (1986) 2982]. This site preference was quantitatively reproduced by combining ab initio calculation, giving Gibbs energy at zero temperature, and thermodynamic calculation, considering the entropy effect in the heat treatment process of the samples. The good agreement between experimental and theoretical values confirms the validity of this combined method to evaluate the site preference of (Nd1-xDYx)2Fei(14)B with arbitrary Dy concentration. (C) 2017 Elsevier B.V. All rights reserved.
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