Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2

doi:10.1088/0965-0393/22/3/035002

	Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2
	Xue, H.T.1,2 ; Tang, F.L.1,2 ; Gruhn, T.3; Lu, W.J.1 ; Wan, F.C.1; Rui, Z.Y.1 ; Feng, Y.D.2
	2014-04-01
发表期刊	Modelling and Simulation in Materials Science and Engineering
ISSN	09650393
卷号	22 期号:3
摘要	We calculate the generalized stacking fault (GSF) energies and cleavage energies γcl of the chalcopyrite compounds CuAlSe2, CuGaSe2, CuInSe2, CuGaS2 and CuGaTe2 using first principles. From the GSF energies, we obtain the unstable stacking fault energies γus and intrinsic stacking fault energies γisf. By analyzing γus and γisf, we find that the (1 1 2) direction is the easiest slip direction for these five compounds. Also, for CuInSe2, it is most possible to undergo a dislocation-nucleation-induced plastic deformation along the (1 1 2) slip direction. We show that the (1 1 2) plane is the preferable plane for fracture in the five compounds by comparing γcl of the (0 0 1) and (1 1 2) planes. It is also found that both γus and γcl decrease as the cationic or anionic radius increases in these chalcopyrites, i.e. along the sequences CuAlSe2 → CuGaSe2 → CuInSe2 and CuGaS2 → CuGaSe2 → CuGaTe2. Based on the values of the ratio γcl/γus, we discuss the brittle-ductile properties of these compounds. All of the compounds can be considered as brittle materials. In addition, a strong relationship between γcl/γus and the total proportion of ionic bonding in these compounds is found. © 2014 IOP Publishing Ltd.
关键词	Aluminum compounds Brittleness Calculations Fracture mechanics Gallium Gallium compounds Indium compounds Plasticity Selenium Selenium compounds Stacking faults Tellurium compounds cleavage energy Cu-based Dislocation nucleation Ductile properties First-principles calculation Generalized stacking fault energies Intrinsic stacking fault Stacking fault energies
DOI	10.1088/0965-0393/22/3/035002
收录类别	EI
语种	英语
出版者	Institute of Physics Publishing
EI入藏号	20141717618177
EI主题词	Copper compounds
来源库	Compendex
分类代码	549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals - 921 Mathematics - 931.1 Mechanics - 933.1.1 Crystal Lattice - 951 Materials Science
引用统计	被引频次：1[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/113670
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兰州理工大学材料科学与工程学院发展规划处
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 730 050, China; 2.Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730 000, China; 3.Materials and Process Simulation (MPS), University of Bayreuth, D-95440 Bayreuth, Germany
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
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.,Tang, F.L.,Gruhn, T.,et al. Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2[J]. Modelling and Simulation in Materials Science and Engineering,2014,22(3).
APA	Xue, H.T..,Tang, F.L..,Gruhn, T..,Lu, W.J..,Wan, F.C..,...&Feng, Y.D..(2014).Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2.Modelling and Simulation in Materials Science and Engineering,22(3).
MLA	Xue, H.T.,et al."Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2".Modelling and Simulation in Materials Science and Engineering 22.3(2014).