中国物理B ›› 2015, Vol. 24 ›› Issue (10): 103402-103402.doi: 10.1088/1674-1056/24/10/103402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

黄天顺a, 成海霞b, 王晓旭b c, 张振峰d, 安志伟b, 张国华b   

  1. 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
  • 收稿日期:2015-03-12 修回日期:2015-07-16 出版日期:2015-10-05 发布日期:2015-10-05
  • 基金资助:
    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).

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   

  1. 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
  • Received:2015-03-12 Revised:2015-07-16 Online:2015-10-05 Published:2015-10-05
  • Contact: Huang Tian-Shun E-mail:tshuang09@163.com
  • Supported by:
    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).

摘要: 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.

关键词: interatomic potentials, site preference, lattice dynamics

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.

Key words: interatomic potentials, site preference, lattice dynamics

中图分类号:  (Interatomic potentials and forces)

  • 34.20.Cf
61.66.Bi (Elemental solids) 61.66.Dk (Alloys )