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

	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
	2014-09-01
发表期刊	Materials Science in Semiconductor Processing
ISSN	13698001
卷号	25 页码:251-257
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.
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
DOI	10.1016/j.mssp.2013.12.021
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Engineering ; Materials Science ; Physics
WOS类目	Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000338820500035
出版者	Elsevier Ltd
EI入藏号	20144900277807
EI主题词	Indium alloys
EI分类号	544.2 Copper Alloys ; 549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals ; 641.1 Thermodynamics ; 801.4 Physical Chemistry ; 921 Mathematics ; 922.1 Probability Theory ; 922.2 Mathematical Statistics ; 933.1.1 Crystal Lattice ; 951 Materials Science
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/150423
专题	兰州理工大学
通讯作者	Tang, Fu Ling
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China; 2.Lanzhou Inst Phys, Sci & Technol Surface Engn Lab, Lanzhou 730000, Peoples R China
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
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.