Phase equilibrium of Cd1-xZnxS alloys studied by first-principles calculations and Monte Carlo simulations

doi:10.1088/1674-1056/25/1/013103

Abstract The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo (MC) simulations were used to study the phase diagrams of both wurtzite (WZ) and zinc-blende (ZB) Cd_1-xZn_xS alloys. All formation energies are positive for WZ and ZB Cd_1-xZn_xS alloys, which means that the Cd_1-xZn_xS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cd_1-xZn_xS alloys, the consolute temperatures are 655 K and 604 K, respectively, and they both have an asymmetric miscibility gap. We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd_0.5Zn_0.5S alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cd_0.5Zn_0.5S alloy exhibit phase segregation of Cd and Zn atoms at low temperature, which is consistent with the phase diagrams.

Keywords: first-principles calculation Monte Carlo simulations phase separation spatial distribution

Received: 23 June 2015
Revised: 13 September 2015
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	64.75.-g	(Phase equilibria)
	64.75.Qr	(Phase separation and segregation in semiconductors)
	63.70.+h	(Statistical mechanics of lattice vibrations and displacive phase transitions)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11164014 and 11364025) and Gansu Science and Technology Pillar Program, China (Grant No. 1204GKCA057).

Corresponding Authors: Hong-Tao Xue, Fu-Ling Tang
E-mail: xueht987@163.com;tfl03@mails.tsinghua.edu.cn

Cite this article:

Fu-Zhen Zhang(张付珍), Hong-Tao Xue(薛红涛), Fu-Ling Tang(汤富领), Xiao-Kang Li(李小康), Wen-Jiang Lu(路文江), Yu-Dong Feng(冯煜东) Phase equilibrium of Cd_1-xZn_xS alloys studied by first-principles calculations and Monte Carlo simulations 2016 Chin. Phys. B 25 013103

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Phase equilibrium of Cd1-xZnxS alloys studied by first-principles calculations and Monte Carlo simulations

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Phase equilibrium of Cd_1-xZn_xS alloys studied by first-principles calculations and Monte Carlo simulations