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

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

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

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)^†

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/Abstract

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)

刘建党, 成斌, 张杰, 张丽娟, 翁惠民, 叶邦角. Identification of the pressure-induced phase transition of ZnSe with the positron annihilation method[J]. 中国物理B, 2011, 20(10): 108105-108105.

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[J]. Chin. Phys. B, 2011, 20(10): 108105-108105.

参考文献 30

[1]	Papon P, Leblond J and Meijer P H E 2006 The Physics of Phase Transitions: Concepts and Applications (Netherlands: Springer) p. 1
[2]	Jamieson J C 1963 Science 139 762
[3]	Ruoff A L and Li T 1995 Annual Review of Materials Science 25 249
[4]	Karzel H, Potzel W, Köfferlein M, Schiessl W, Steiner M, Hiller U, Kalvius G M, Mitchell D W, Das T P, Blaha P, Schwarz K and Pasternak M P 1996 Phys. Rev. B 53 11425
[5]	Peng C X, Weng H M, Yang X J, Ye B J, Cheng B, Zhou X Y and Han R D 2006 Chin. Phys. Lett. 23 489
[6]	Liu J D, Weng H M, Chen X L, Du H J, Ye B J, Li W J and Zhou J C 2009 Mod. Phys. Lett. B 23 3097
[7]	Liu J D, Cheng B, Du H J and Ye B J 2010 Chin. J. Chem. Phys. 23 685
[8]	Hao Y P, Chen X L, Cheng B, Kong W, Xu H X, Du H J and Ye B J 2010 Acta Phys. Sin. 59 2789 (in Chinese)
[9]	Soudini B 2009 Turk. J. Phys. 33 11
[10]	Durandurdu M 2009 J. Phys. Chem. Solids 70 645
[11]	Liang Y C, Guo W L and Fang Z 2007 Acta Phys. Sin. 56 4847 (in Chinese)
[12]	Puska M J and Nieminen R M 1994 Rev. Mod. Phys. 66 841
[13]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[14]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[16]	Pfrommer B G, C^ot'e M, Louie S G and Cohen M L 1997 J. Comput. Phys. 131 233
[17]	Surko, C M and Gianturco F A 2001 New Directions in Antimatter Chemistry and Physics (Netherlands: Kluwer Academic Publishers) p. 130
[18]	Arponen J and Pajanne E 1979 Ann. Phys. 121 343
[19]	Barbiellini B, Puska M J, Torsti T and Nieminen R M 1995 Phys. Rev. B 51 7341
[20]	Mizushima K, Yip S and Kaxiras E 1994 Phys. Rev. B 50 14952
[21]	Chen X R, Li X F, Cai L C and Zhu J 2006 Solid State Commun. 139 246
[22]	Smelyansky V I and Tse J S 1995 Phys. Rev. B 52 4658
[23]	Cui S X, Hu H Q, Feng W X, Chen X S and Feng Z B 2009 J. Alloys Compd. 472 294
[24]	Agrawal B K, Yadav P S and Agrawal S 1994 Phys. Rev. B 50 14881
[25]	Lee S G and Chang K J 1995 Phys. Rev. B 52 1918
[26]	Yu Y, Zhou J J, Han H L, Zhang C Y, Cai T, Song C Q and Gao T 2009 J. Alloys Compd. 471 492
[27]	Udono H, Kikuma I and Okada Y 1998 J. Crystal Growth 193 39
[28]	Gebauer J, Krause-Rehberg R, Prokesch M and Irmscher K 2002 Phys. Rev. B 66 115206
[29]	Grinberg I, Ramer N J and Rappe A M 2001 Phys. Rev. B 63 201102
[30]	Kakani S L and Kakani A 2004 Material Science (New Delhi: New Age International (P) Ltd. Publishers) p. 129

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 30

相关文章 13

Metrics

本文评价

推荐阅读 0

[1]	Shijun Qin(覃湜俊), Bowen Zhou(周博文), Zhehong Liu(刘哲宏), Xubin Ye(叶旭斌), Xueqiang Zhang(张雪强), Zhao Pan(潘昭), and Youwen Long(龙有文). Slight Co-doping tuned magnetic and electric properties on cubic BaFeO₃ single crystal[J]. 中国物理B, 2022, 31(9): 97503-097503.
[2]	Jingyi Liu(刘静仪), Yu Tao(陶雨), Chunmei Fan(范春梅), Binbin Wu(吴彬彬), Qiqi Tang(唐琦琪), and Li Lei(雷力). High-pressure Raman study of osmium and rhenium up to 200 GPa and pressure dependent elastic shear modulus C₄₄[J]. 中国物理B, 2022, 31(3): 37801-037801.
[3]	张俊然, 徐逸轩, 安世海, 孙莹, 李晓东, 李延春. Giant mechanocaloric materials for solid-state cooling[J]. 中国物理B, 2020, 29(7): 76202-076202.
[4]	刘宇轩, 刘哲宏, 叶旭斌, 申旭东, 王潇, 周博文, 周光辉, 龙有文. Spin glassy behavior and large exchange bias effect in cubic perovskite Ba_0.8Sr_0.2FeO_3-δ[J]. 中国物理B, 2019, 28(6): 68104-068104.
[5]	尹广超, 殷红, 孙美玲, 高伟. Pressure-induced structural evolution of apatite-type La_9.33Si₆O₂₆[J]. 中国物理B, 2018, 27(1): 18202-018202.
[6]	陈碧娟, 邓正, 望贤成, 冯少敏, 袁真, 张思佳, 刘清青, 靳常青. Structural stability at high pressure, electronic, and magnetic properties of BaFZnAs: A new candidate of host material of diluted magnetic semiconductors[J]. 中国物理B, 2016, 25(7): 77503-077503.
[7]	龙有文. A-site ordered quadruple perovskite oxides AA₃'B₄O₁₂[J]. 中国物理B, 2016, 25(7): 78108-078108.
[8]	唐菲, 张林基, 刘峰良, 孙菲, 杨文革, 王君龙, 刘秀茹, 沈如. Pressure-induced solidifications of liquid sulfur below and above λ-transition[J]. 中国物理B, 2016, 25(4): 46102-046102.
[9]	A. R. Degheidy, E. B. Elkenany. Mechanical properties of Ga_xIn_1-xAs_yP_1-y/GaAs systemat different temperatures and pressures[J]. 中国物理B, 2015, 24(9): 94302-094302.
[10]	张亮, 吕程, Tieu Kiet, 赵星, 裴林清, Michal Guillaume. Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress[J]. 中国物理B, 2015, 24(8): 88106-088106.
[11]	张亮, 吕程, Kiet Tieu, 裴林清, 赵星. Effect of stress state on deformation and fracture of nanocrystalline copper：Molecular dynamics simulation[J]. , 2014, 23(9): 98102-098102.
[12]	姚明光, 杜明润, 刘冰冰. Controllable synthesis of fullerene nano/microcrystals and their structural transformation induced by high pressure[J]. 中国物理B, 2013, 22(9): 98109-098109.
[13]	刘欢欢,刘艳辉. [J]. 中国物理B, 2012, 21(2): 26102-026102.