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

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

中国物理B ›› 2016, Vol. 25 ›› Issue (1): 13103-013103.doi: 10.1088/1674-1056/25/1/013103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

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)

1. State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
2. Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China

收稿日期:2015-06-23 修回日期:2015-09-13 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: Hong-Tao Xue, Fu-Ling Tang E-mail:xueht987@163.com;tfl03@mails.tsinghua.edu.cn
基金资助:
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).

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

Fu-Zhen Zhang(张付珍)¹, Hong-Tao Xue(薛红涛)¹, Fu-Ling Tang(汤富领)¹, Xiao-Kang Li(李小康)¹, Wen-Jiang Lu(路文江)¹, Yu-Dong Feng(冯煜东)²

1. State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
2. Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China

Received:2015-06-23 Revised:2015-09-13 Online:2016-01-05 Published:2016-01-05
Contact: Hong-Tao Xue, Fu-Ling Tang E-mail:xueht987@163.com;tfl03@mails.tsinghua.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: first-principles calculation, Monte Carlo simulations, phase separation, spatial distribution

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.

Key words: first-principles calculation, Monte Carlo simulations, phase separation, spatial distribution

中图分类号: (Ab initio calculations)

31.15.A-

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)

张付珍, 薛红涛, 汤富领, 李小康, 路文江, 冯煜东. Phase equilibrium of Cd_1-xZn_xS alloys studied by first-principles calculations and Monte Carlo simulations[J]. 中国物理B, 2016, 25(1): 13103-013103.

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[J]. Chin. Phys. B, 2016, 25(1): 13103-013103.

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

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

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