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

This paper studies the pressure-induced phase transition between zincblende （B3） and NaC1 （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...

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Bibliographic Details
Published inChinese physics B Vol. 20; no. 10; pp. 452 - 456
Main Authors Liu, Jian-Dang (建党 刘), Cheng, Bin (斌成), Zhang, Jie (杰张), Zhang, Li-Juan (丽娟 张), Weng, Hui-Min (惠民 翁), Ye, Bang-Jiao (邦角 叶)
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.10.2011
Subjects
Approximation
Atomic structure
Mathematical analysis
NaCl胁迫
Phase transformations
Positron annihilation
Positrons
Transition pressure
Zinc selenides
ZnSe
压力诱导相变
寿命计算
正电子湮没
赝势平面波方法
鉴定
静水压力
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Summary:This paper studies the pressure-induced phase transition between zincblende （B3） and NaC1 （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.
Bibliography:This paper studies the pressure-induced phase transition between zincblende （B3） and NaC1 （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.
high-pressure, phase transition, positron annihilation
11-5639/O4
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ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/10/108105