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

doi:10.1088/1674-1056/24/12/120502

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

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

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

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/Abstract

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:

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)

李小平, 孙顺平, 于赟, 王洪金, 江勇, 易丹青. Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi₂[J]. 中国物理B, 2015, 24(12): 120502-120502.

Li Xiao-Ping (李小平), Sun Shun-Ping (孙顺平), Yu Yun (于赟), Wang Hong-Jin (王洪金), Jiang Yong (江勇), Yi Dan-Qing (易丹青). Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi₂[J]. Chin. Phys. B, 2015, 24(12): 120502-120502.

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

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

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