Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe2-CuAlSe2pseudobinary alloys

doi:10.1039/d0cp01529f

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	Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe2-CuAlSe2pseudobinary alloys
	Xue, Hong-Tao 2; Yu, Xu-Dong 2; Aarons, Jolyon 1,3; Tang, Fu-Ling 2; Lu, Xue-Feng 2; Ren, Jun-Qiang 2
刊名	Physical Chemistry Chemical Physics
	2020-07-14
卷号	22 期号:26 页码:14694-14703
关键词	Atoms Binary alloys Calculations Copper alloys Indium Indium alloys Monte Carlo methods Solar energy Boltzmann function Cluster morphology First-principles calculation Formation energies Homogeneous phase Phase segregations Temperature increase Temperature range
ISSN号	14639076
DOI	10.1039/d0cp01529f
英文摘要	The influence of temperature and Al content on the segregation and homogenization behaviour of In-Al atoms in CuIn1-xAlxSe2 (CIAS) pseudobinary alloys is studied using a combination of cluster expansion Monte Carlo simulations and first-principles calculations. Such alloys are promising materials for a number of solar-energy-related applications. We found that the segregation of In-Al atoms in CIAS alloys with different Al contents occurs at relatively low temperatures. The cluster morphology of Al(In) atoms in CIAS alloys at 73 K appears in an ellipsoidal, rod-like or lamellar form, depending on the Al(In) content. The spatial distribution of In-Al atoms becomes homogeneous as the temperature increases. By determining the inhomogeneity degree σ of In-Al distributions in CIAS alloys at a series of temperatures, we found that the variation of σ with temperature (T) for all the considered CIAS alloys are sigmoidal in general and the sharp decrease in σ within a certain temperature range implies the occurrence of inhomogeneous-to-homogeneous phase transition. The inhomogeneity degree σ of CIAS alloys before or after the phase transition (phase segregation) increases as the content of Al(x) and In(1 - x) atoms gets closer. The σ(T) data points obtained by us can be well fitted with the Boltzmann function, which can give several physically meaningful parameters such as the phase transition temperature T0, temperature range of phase transition ΔT and so on. The fitted T0 and ΔT values for CIAS alloys with different Al content were proved to be reliable. The novel method for predicting the T0 and ΔT may be applied to many other binary or pseudobinary material systems with positive formation energy. © the Owner Societies.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	Royal Society of Chemistry
WOS记录号	WOS:000546347000027
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/151152]
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
作者单位	1.College of Chemistry, Nankai University, Tianjin; 300071, China; 2.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China; 3.Department of Physics, University of Warwick, Coventry; CV4 7AL, United Kingdom
推荐引用方式 GB/T 7714	Xue, Hong-Tao,Yu, Xu-Dong,Aarons, Jolyon,et al. Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe2-CuAlSe2pseudobinary alloys[J]. Physical Chemistry Chemical Physics,2020,22(26):14694-14703.
APA	Xue, Hong-Tao,Yu, Xu-Dong,Aarons, Jolyon,Tang, Fu-Ling,Lu, Xue-Feng,&Ren, Jun-Qiang.(2020).Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe2-CuAlSe2pseudobinary alloys.Physical Chemistry Chemical Physics,22(26),14694-14703.
MLA	Xue, Hong-Tao,et al."Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe2-CuAlSe2pseudobinary alloys".Physical Chemistry Chemical Physics 22.26(2020):14694-14703.