Phase equilibrium of a CuInSe2-CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations

doi:10.1016/j.mssp.2013.12.021

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	Phase equilibrium of a CuInSe2-CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations
	Xue, Hong Tao 1,2; Tang, Fu Ling 1,2; Li, Xiao Kang 1; Wan, Fu Cheng 1; Lu, Wen Jiang 1; Rui, Zhi Yuan 1; Feng, Yu Dong 2
刊名	Materials Science in Semiconductor Processing
	2014-09-01
卷号	25 页码:251-257
关键词	Calculations Copper alloys Density functional theory Expansion Lattice vibrations Monte Carlo methods Phase diagrams Phase separation Solubility Cluster expansion CuIn(Se1-xSx)2 First-principles calculation Formation energies Miscibility gap Pseudo-binary systems Size mismatch Vibrational effects
ISSN号	13698001
DOI	10.1016/j.mssp.2013.12.021
英文摘要	We report the phase diagram of a CuInSe2-CuInS2 pseudobinary system calculated by a combination of first-principles calculations based on density functional theory, cluster expansion, and Monte Carlo simulations. All formation energies of CuIn(Se1-xSx)2 (CISS) alloys are positive, indicating that CISS alloy is a miscibility gap system and has a tendency to phase separation. The phase diagram computed with conventional cluster expansion shows a miscibility gap with consolute temperature TC=170 K. The contribution of lattice vibrations lowers TC to 130 K. The miscibility gaps for the CuInSe2-CuInS2 system are predicted to be asymmetric. The effect of lattice vibrations on the miscibility gap is found to be large, and the size mismatch mechanism can be used to explain the large vibrational effect in the CuInSe2-CuInS2 system. © 2013 Elsevier Ltd. All rights reserved.
WOS研究方向	Engineering ; Materials Science ; Physics
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000338820500035
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150423]
专题	兰州理工大学
作者单位	1.State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, 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
推荐引用方式 GB/T 7714	Xue, Hong Tao,Tang, Fu Ling,Li, Xiao Kang,et al. Phase equilibrium of a CuInSe2-CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations[J]. Materials Science in Semiconductor Processing,2014,25:251-257.
APA	Xue, Hong Tao.,Tang, Fu Ling.,Li, Xiao Kang.,Wan, Fu Cheng.,Lu, Wen Jiang.,...&Feng, Yu Dong.(2014).Phase equilibrium of a CuInSe2-CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations.Materials Science in Semiconductor Processing,25,251-257.
MLA	Xue, Hong Tao,et al."Phase equilibrium of a CuInSe2-CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations".Materials Science in Semiconductor Processing 25(2014):251-257.