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

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	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.2; Wan, F.C.2; Rui, Z.Y.2; Feng, Y.D.1
刊名	Modelling and Simulation in Materials Science and Engineering
	2014-04-01
卷号	22 期号:3
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
ISSN号	09650393
DOI	10.1088/0965-0393/22/3/035002
英文摘要	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.
语种	英语
出版者	Institute of Physics Publishing
内容类型	期刊论文
源URL	[http://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.Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730 000, China; 2.State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730 050, China; 3.Materials and Process Simulation (MPS), University of Bayreuth, D-95440 Bayreuth, Germany
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).