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 Cd1-xZnxS 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. 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 Cd1-xZnxS 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. 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: 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) Cd1-xZnxS alloys. All formation energies are positive for WZ and ZB Cd1-xZnxS alloys, which means that the Cd1-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cd1-xZnxS 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 Cd0.5Zn0.5S alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cd0.5Zn0.5S 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) Cd1-xZnxS alloys. All formation energies are positive for WZ and ZB Cd1-xZnxS alloys, which means that the Cd1-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cd1-xZnxS 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 Cd0.5Zn0.5S alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cd0.5Zn0.5S 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)