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Chin. Phys. B, 2015, Vol. 24(12): 120502    DOI: 10.1088/1674-1056/24/12/120502
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Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2

Li Xiao-Pinga, Sun Shun-Pinga, Yu Yuna, Wang Hong-Jina, Jiang Yongb, Yi Dan-Qingb
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
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.

Keywords:  molybdenum silicides      site occupancy      first principles calculations  
Received:  08 May 2015      Revised:  16 August 2015      Published:  05 December 2015
PACS:  05.70.-a (Thermodynamics)  
  67.30.hm (Impurities)  
  81.05.Bx (Metals, semimetals, and alloys)  
Fund: 

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).

Corresponding Authors:  Sun Shun-Ping     E-mail:  sunshunping@jsut.edu.cn

Cite this article: 

Li Xiao-Ping, Sun Shun-Ping, Yu Yun, Wang Hong-Jin, Jiang Yong, Yi Dan-Qing Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2 2015 Chin. Phys. B 24 120502

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