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

doi:10.1016/j.jmst.2020.04.027

IMR OpenIR

	Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations
	Cai, T.1,2; Li, K. Q.2,3; Zhang, Z. J.2; Zhang, P.2; Liu, R.2; Yang, J. B.2,3; Zhang, Z. F.2,3
通讯作者	Zhang, Z. F.(zhfzhang@imr.ac.cn)
	2020-09-15
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	53 页码:61-65
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.
关键词	Cu-alloy Deformation behavior First-principles calculation Stacking fault energy
资助者	National Natural Science Foundation of China ; LiaoNing Revitalization Talents Program
DOI	10.1016/j.jmst.2020.04.027
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000545308600008
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/139799
专题	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.Chinese Acad Sci, Inst Met Res, Lab Fatigue & Fracture Mat, Shenyang 110016, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei 230026, 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.