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Chin. Phys. B, 2011, Vol. 20(7): 076104    DOI: 10.1088/1674-1056/20/7/076104
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex

Qian Ping(钱萍)a)†, Liu Jiu-Li (刘九丽) a), Hu Yao-Wen(胡耀文)b), Bai Li-Jun(白丽君)a), and Shen Jiang(申江) a)
a Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083, China; b Beijing Zhongguancun School, Beijing 100190, China
Abstract  The effects of Fe substitution for Co on the structural stability and the site preference of  intermetallics Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ with a hexagonal Ce$_{2}$Ni$_{7}$-type structure are studied by  using a series of interatomic pair potentials. In Nd$_{2}$Co$_{7 - x}$Fe$_{x}$, Fe atoms are substituted for  Co atoms with a strong preference for the 6h sites and the order of site preference is 6h, 4e, 4f, 2a, and  12k. Calculated lattice parameters are found to be consistent with the reported results in the literature.  The variation behaviour of the Curie temperature of Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ is explained qualitatively  by the exchange interaction model. The properties related to lattice vibration, such as phonon density of  states and Debye temperature, are first evaluated for the Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ compounds.
Keywords:  interatomic potentials      site preference      crystal structure      lattice inversion  
Received:  30 December 2010      Revised:  02 March 2011      Accepted manuscript online: 
PACS:  61.66.Bi (Elemental solids)  
  61.66.Dk (Alloys )  
  34.20.Cf (Interatomic potentials and forces)  

Cite this article: 

Qian Ping(钱萍), Liu Jiu-Li (刘九丽), Hu Yao-Wen(胡耀文), Bai Li-Jun(白丽君), and Shen Jiang(申江) Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex 2011 Chin. Phys. B 20 076104

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