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

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

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
Accepted manuscript online:

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 (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 2015 Chin. Phys. B 24 120502

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

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