Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation

doi:10.1063/1.4891829

	Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation
	Xue, H. T.1,2; Lu, W. J.1; Tang, F. L.1,2; Li, X. K.1; Zhang, Y.1; Feng, Y. D.2
	2014-08-07
发表期刊	Journal of Applied Physics
ISSN	00218979
卷号	116 期号:5
摘要	The phase diagram of the CuInSe2-CuGaSe2 pseudobinary system was determined using a combination of special quasirandom structure approach, ab initio density functional theory calculations, and thermodynamic modelling. It is shown that the CuIn1-xGa xSe2 solution phase has a tendency to phase separation at low temperature. The calculated consolute temperature is 485K. It is found that both the binodal and spinodal curves are significantly asymmetric and on both curves there are a local maximum and a local minimum, which have not been reported in the previous studies. Our phase diagram can well explain the finding that the inhomogeneity of CuIn0.25Ga0.75Se2 is higher than that of CuIn0.75Ga0.25Se2 at the same temperature, while the previous phase diagrams cannot. Hence, our phase diagram should be more reliable and applicable. © 2014 AIP Publishing LLC.
关键词	Calculations Copper alloys Gallium alloys Indium alloys Phase diagrams Phase separation Semiconductor alloys Temperature Ab initio density functional theories (DFT) Inhomogeneities Low temperatures Pseudo-binary systems Special quasi-random structures Spinodal curves Thermodynamic calculations Thermodynamic modelling
DOI	10.1063/1.4891829
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000341178900020
出版者	American Institute of Physics Inc.
EI入藏号	20143418088843
EI主题词	Density functional theory
EI分类号	544.2 Copper Alloys - 549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals - 641.1 Thermodynamics - 921 Mathematics - 922.1 Probability Theory
来源库	Compendex
分类代码	544.2 Copper Alloys - 549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals - 641.1 Thermodynamics - 921 Mathematics - 922.1 Probability Theory
引用统计	被引频次：11[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/113569
专题	兰州理工大学
通讯作者	Tang, F. L.
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Dept Mat Sci & Engn, 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	省部共建有色金属先进加工与再利用国家重点实验室
通讯作者单位	省部共建有色金属先进加工与再利用国家重点实验室
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
推荐引用方式 GB/T 7714	Xue, H. T.,Lu, W. J.,Tang, F. L.,et al. Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation[J]. Journal of Applied Physics,2014,116(5).
APA	Xue, H. T.,Lu, W. J.,Tang, F. L.,Li, X. K.,Zhang, Y.,&Feng, Y. D..(2014).Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation.Journal of Applied Physics,116(5).
MLA	Xue, H. T.,et al."Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation".Journal of Applied Physics 116.5(2014).