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

doi:10.1088/1674-1056/20/10/108105

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.

Keywords: high-pressure phase transition positron annihilation

Received: 18 March 2011
Revised: 14 April 2011
Accepted manuscript online:

PACS:	81.40.Vw	(Pressure treatment)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	78.70.Bj	(Positron annihilation)

Fund: 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.

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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) Identification of the pressure-induced phase transition of ZnSe with the positron annihilation method 2011 Chin. Phys. B 20 108105

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

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