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Chin. Phys. B, 2015, Vol. 24(10): 103402    DOI: 10.1088/1674-1056/24/10/103402

Site preferences and lattice vibrations of Nd6Fe13-xTxSi(T = Co, Ni)

Huang Tian-Shun (黄天顺)a, Cheng Hai-Xia (成海霞)b, Wang Xiao-Xu (王晓旭)b c, Zhang Zhen-Feng (张振峰)d, An Zhi-Wei (安志伟)b, Zhang Guo-Hua (张国华)b
a Electric Engineering Department, Henan Vocatioanl & Technical College, Zhengzhou 450046, China;
b Department of Physics, Beijing University of Science and Technology, Beijing 100083, China;
c Department of Materials Engineering, National Ping Tung University of Technology and Science, Ping-Tung 91201, Taiwan, China;
d The 20 Middle School of Beijing, Beijing 100085, China
Abstract  The site preferences of the rare earth intermetallics Nd6Fe13-xTxSi (T= Co, Ni) are investigated by using interatomic pair potentials which are converted from a lattice-inversion method. Calculation shows that the order of the site preference of Co is 4d, 16k, 16l1, and 16l2 and that of Ni is 16l2, 16l1, 16k, and 4d in Nd6Fe13-xTxSi. Calculated lattice and positional parameters are found to agree with those reported in the literature. Furthermore, the phonon density of states for Nd6Fe13-xTxSi is also evaluated, and a qualitative analysis featuring the coordination and the relevant potentials is carried out.
Keywords:  interatomic potentials      site preference      lattice dynamics  
Received:  12 March 2015      Revised:  16 July 2015      Accepted manuscript online: 
PACS:  34.20.Cf (Interatomic potentials and forces)  
  61.66.Bi (Elemental solids)  
  61.66.Dk (Alloys )  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11272048 and 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).
Corresponding Authors:  Huang Tian-Shun     E-mail:

Cite this article: 

Huang Tian-Shun (黄天顺), Cheng Hai-Xia (成海霞), Wang Xiao-Xu (王晓旭), Zhang Zhen-Feng (张振峰), An Zhi-Wei (安志伟), Zhang Guo-Hua (张国华) Site preferences and lattice vibrations of Nd6Fe13-xTxSi(T = Co, Ni) 2015 Chin. Phys. B 24 103402

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