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

doi:10.1063/1.4891829

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	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.2; Tang, F.L.1,2; Li, X.K.2; Zhang, Y.2; Feng, Y.D.1
刊名	Journal of Applied Physics
	2014-08-07
卷号	116 期号:5
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
ISSN号	00218979
DOI	10.1063/1.4891829
英文摘要	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.
WOS研究方向	Physics
语种	英语
出版者	American Institute of Physics Inc.
WOS记录号	WOS:000341178900020
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/113569]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院发展规划处
作者单位	1.Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China 2.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
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).