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 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 ; SCIE
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000335952900012
出版者	IOP Publishing Ltd
EI入藏号	20141717618177
EI主题词	Copper compounds
EI分类号	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/150441
通讯作者	Xue, H. T.
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China; 2.Lanzhou Inst Phys, Sci & Technol Surface Engn Lab, Lanzhou 730000, Peoples R China; 3.Univ Bayreuth, D-95440 Bayreuth, Germany
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
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).