Ab-initio study of surface segregation in aluminum alloys

IMR OpenIR

	Ab-initio study of surface segregation in aluminum alloys
	Qin, Yifa; Wang, Shaoqing; Qin, YF (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
	2017-03-31
发表期刊	APPLIED SURFACE SCIENCE
ISSN	0169-4332
卷号	399 页码:351-358
摘要	We have calculated surface segregation energies of 41 impurities by means of density functional theory calculations. An interesting periodical variation tendency was found for surface segregation energies derived. For the majority of main group elements, segregation energies are negative which means solute elements enrichment at Al surface is energetically more favorable than uniformly dissolution. Half of transition elements possess positive segregation energies and the energies are sensitive to surface crystallographic orientations. A strong correlation is found between the segregation energies at the Al surface and the surface energ of solute elements. (C) 2016 Elsevier B.V. All rights reserved.; We have calculated surface segregation energies of 41 impurities by means of density functional theory calculations. An interesting periodical variation tendency was found for surface segregation energies derived. For the majority of main group elements, segregation energies are negative which means solute elements enrichment at Al surface is energetically more favorable than uniformly dissolution. Half of transition elements possess positive segregation energies and the energies are sensitive to surface crystallographic orientations. A strong correlation is found between the segregation energies at the Al surface and the surface energ of solute elements. (C) 2016 Elsevier B.V. All rights reserved.
部门归属	[qin, yifa ; wang, shaoqing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china
关键词	Aluminum Surface Segregation Ab-initio Calculation
学科领域	Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
资助者	National Major Research Program of China [2016YFB0701302]; National Natural Science Foundation of China [51471164]; Informalization Construction Project of Chinese Academy of Sciences [INFO-115-801]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
收录类别	SCI
语种	英语
WOS记录号	WOS:000393001700041
引用统计	被引频次：2[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/321006/78219
专题	中国科学院金属研究所
通讯作者	Qin, YF (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
推荐引用方式 GB/T 7714	Qin, Yifa,Wang, Shaoqing,Qin, YF . Ab-initio study of surface segregation in aluminum alloys[J]. APPLIED SURFACE SCIENCE,2017,399:351-358.
APA	Qin, Yifa,Wang, Shaoqing,&Qin, YF .(2017).Ab-initio study of surface segregation in aluminum alloys.APPLIED SURFACE SCIENCE,399,351-358.
MLA	Qin, Yifa,et al."Ab-initio study of surface segregation in aluminum alloys".APPLIED SURFACE SCIENCE 399(2017):351-358.