Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations

doi:10.1016/j.jmst.2020.04.027

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	Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations
	Cai, T.1,3; Li, K. Q.2,3; Zhang, Z. J.3; Zhang, P.3; Liu, R.3; Yang, J. B.2,3; Zhang, Z. F.2,3
刊名	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
	2020-09-15
卷号	53 页码:61-65
关键词	Cu-alloy Deformation behavior First-principles calculation Stacking fault energy
ISSN号	1005-0302
DOI	10.1016/j.jmst.2020.04.027
通讯作者	Zhang, Z. F.(zhfzhang@imr.ac.cn)
英文摘要	The variation of stacking fault energy (SFE) in a number of binary Cu alloys is predicted through considering the Suzuki segregation by the full potential linearly augmented plane wave (FPLAPW) method. The calculated results show that some solute atoms (Mg, Al, Si, Zn, Ga, Ge, Cd, Sn, and Pb), which prefer to form the Suzuki segregation, may decrease the value of SFE; while the others (Ti, Mn, Fe, Ni, Zr, Ag, and Au), which do not cause the Suzuki segregation may not decrease the SFE. Furthermore, it is interesting to find that the former alloying elements are located on the right of Cu group while the latter on the left of Cu group in the periodic table of elements. The intrinsic reasons for the new findings can be traced down to the valences electronic structure of solute and Cu atoms, i.e., the similarity of valence electronic structure between solute and Cu atoms increases the value of SFE, while the difference decreases the value of SFE. (C) 2020 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
资助项目	National Natural Science Foundation of China[51871223] ; National Natural Science Foundation of China[51571198] ; National Natural Science Foundation of China[51790482] ; LiaoNing Revitalization Talents Program[XLYC1808027]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	JOURNAL MATER SCI TECHNOL
WOS记录号	WOS:000545308600008
资助机构	National Natural Science Foundation of China ; LiaoNing Revitalization Talents Program
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/139798]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhang, Z. F.
作者单位	1.Xuchang Univ, Coll Adv Mat & Energy, Inst Surface Micro & Nano Mat, Key Lab Micronano Mat Energy Storage & Convers He, Xuchang 461000, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Lab Fatigue & Fracture Mat, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Cai, T.,Li, K. Q.,Zhang, Z. J.,et al. Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2020,53:61-65.
APA	Cai, T..,Li, K. Q..,Zhang, Z. J..,Zhang, P..,Liu, R..,...&Zhang, Z. F..(2020).Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,53,61-65.
MLA	Cai, T.,et al."Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 53(2020):61-65.