中国物理B ›› 2015, Vol. 24 ›› Issue (12): 120502-120502.doi: 10.1088/1674-1056/24/12/120502

• GENERAL • 上一篇    下一篇

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2

李小平a, 孙顺平a, 于赟a, 王洪金a, 江勇b, 易丹青b   

  1. a School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001, China;
    b School of Materials Science and Engineering, and the Key Laboratory for Non-ferrous Materials of Ministry of Education, Central South University, Changsha 410083, China
  • 收稿日期:2015-05-08 修回日期:2015-08-16 出版日期:2015-12-05 发布日期:2015-12-05
  • 通讯作者: Sun Shun-Ping E-mail:sunshunping@jsut.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant No. 51401093) and the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20130233).

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2

Li Xiao-Ping (李小平)a, Sun Shun-Ping (孙顺平)a, Yu Yun (于赟)a, Wang Hong-Jin (王洪金)a, Jiang Yong (江勇)b, Yi Dan-Qing (易丹青)b   

  1. a School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001, China;
    b School of Materials Science and Engineering, and the Key Laboratory for Non-ferrous Materials of Ministry of Education, Central South University, Changsha 410083, China
  • Received:2015-05-08 Revised:2015-08-16 Online:2015-12-05 Published:2015-12-05
  • Contact: Sun Shun-Ping E-mail:sunshunping@jsut.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant No. 51401093) and the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20130233).

摘要:

The composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2 are investigated by using a thermodynamics model and first principles calculations. A simple parameter measuring the substitution energy difference between Si and Mo sites reflects the nature of site occupancy. At 0 K, these elements prefer Si sites in Mo-rich and Mo sites in Si-rich, and show no site preference in stoichiometric MoSi2. At elevated temperature, the site occupation behaviors show strong dependence on both composition and temperature. Some calculated results have been certified in previous experiments.

关键词: molybdenum silicides, site occupancy, first principles calculations

Abstract:

The composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2 are investigated by using a thermodynamics model and first principles calculations. A simple parameter measuring the substitution energy difference between Si and Mo sites reflects the nature of site occupancy. At 0 K, these elements prefer Si sites in Mo-rich and Mo sites in Si-rich, and show no site preference in stoichiometric MoSi2. At elevated temperature, the site occupation behaviors show strong dependence on both composition and temperature. Some calculated results have been certified in previous experiments.

Key words: molybdenum silicides, site occupancy, first principles calculations

中图分类号:  (Thermodynamics)

  • 05.70.-a
67.30.hm (Impurities) 81.05.Bx (Metals, semimetals, and alloys)