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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
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume399Pages:351-358
AbstractWe 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.
description.department[qin, yifa ; wang, shaoqing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china
KeywordAluminum Surface Segregation Ab-initio Calculation
Subject AreaChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
Funding OrganizationNational 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
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78219
Collection中国科学院金属研究所
Corresponding AuthorQin, YF (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
Recommended Citation
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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