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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
ISSN0169-4332
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
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.
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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.
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