中国物理B ›› 2011, Vol. 20 ›› Issue (10): 108105-108105.doi: 10.1088/1674-1056/20/10/108105

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Identification of the pressure-induced phase transition of ZnSe with the positron annihilation method

刘建党, 成斌, 张杰, 张丽娟, 翁惠民, 叶邦角   

  1. Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China
  • 收稿日期:2011-03-18 修回日期:2011-04-14 出版日期:2011-10-15 发布日期:2011-10-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10835006) and the “211 Project” for Key Discipline Construction in University of Science and Technology of China.

Identification of the pressure-induced phase transition of ZnSe with the positron annihilation method

Liu Jian-Dang(刘建党), Cheng Bin(成斌), Zhang Jie(张杰), Zhang Li-Juan(张丽娟),Weng Hui-Min(翁惠民), and Ye Bang-Jiao(叶邦角)   

  1. Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China
  • Received:2011-03-18 Revised:2011-04-14 Online:2011-10-15 Published:2011-10-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10835006) and the “211 Project” for Key Discipline Construction in University of Science and Technology of China.

摘要: This paper studies the pressure-induced phase transition between zincblende (B3) and NaCl (B1) structure ZnSe by using the hydrostatic pressure first-principles pseudopotential plane wave method. The energy-volume and enthalpy-pressure curves are employed to estimate the transition pressure. It is found that ZnSe undergoes a first-order phase transition from the B3 structure to the B1 structure at approximately 15 GPa derived from the energy-volume relation and 14 GPa based on deduction from enthalpy-pressure data. The pressure-related positron bulk lifetimes of the two ZnSe structures are calculated with the atomic superposition approximation method. In comparison with the 13.4% reduction in volume of ZnSe at the transition pressure, the positron bulk lifetime decreases more significantly and the relative value declines up to 22.3%. The results show that positron annihilation is an effective technique to identify and characterize the first-order phase transition and can give valuable information about changes in micro-scale, such as volume shrinkage and compressibility.

Abstract: This paper studies the pressure-induced phase transition between zincblende (B3) and NaCl (B1) structure ZnSe by using the hydrostatic pressure first-principles pseudopotential plane wave method. The energy-volume and enthalpy-pressure curves are employed to estimate the transition pressure. It is found that ZnSe undergoes a first-order phase transition from the B3 structure to the B1 structure at approximately 15 GPa derived from the energy-volume relation and 14 GPa based on deduction from enthalpy-pressure data. The pressure-related positron bulk lifetimes of the two ZnSe structures are calculated with the atomic superposition approximation method. In comparison with the 13.4% reduction in volume of ZnSe at the transition pressure, the positron bulk lifetime decreases more significantly and the relative value declines up to 22.3%. The results show that positron annihilation is an effective technique to identify and characterize the first-order phase transition and can give valuable information about changes in micro-scale, such as volume shrinkage and compressibility.

Key words: high-pressure, phase transition, positron annihilation

中图分类号:  (Pressure treatment)

  • 81.40.Vw
61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 78.70.Bj (Positron annihilation)