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Atomistic modelling of hydrogen segregation to the Sigma 9{221}[110] symmetric tilt grain boundary in Al
Shen, X. J.1,2,3; Tanguy, D.1; Connetable, D.4
KeywordAb Initio Brittleness Grain Boundary Structure Hydrogen In Metals
Source PublicationPHILOSOPHICAL MAGAZINE
2014
DOI10.1080/14786435.2014.910333
Volume94Issue:20Pages:2247-2261
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology ; Physical Sciences
WOS SubjectMaterials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
WOS Research AreaMaterials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics
WOS KeywordALUMINUM-ALLOY ; STRAIN-RATE ; METALS ; EMBRITTLEMENT ; DIFFUSION ; ENERGIES ; FRACTURE ; NICKEL
AbstractThe paper establishes a quantitative link between the bulk hydrogen content and the local concentration in the core of the Sigma 9{2 2 1}[1 1 0] symmetric tilt grain boundary in Al. A detailed map of approximate segregation energies is obtained by combined semi-empirical and ab initio calculations. Even if the density of trap sites and the binding to the core are large, it is shown that segregation alone is not expected to lead to a significant loss of cohesion below 1000 ppm bulk concentration. Other mechanisms should be involved, like H-induced structural changes, to explain the experimentally observed failure of the interfaces at low concentration. An example of such mechanism is reported.
Language英语
WOS IDWOS:000337978000002
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143207
Collection中国科学院大连化学物理研究所
Affiliation1.Univ Lyon 1, CNRS, UMR5306, Inst Lumiere Matiere, F-69622 Villeurbanne, France
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
4.UPS, INPT, CNRS, UMR 5085,CIRIMAT,Ecole Natl Ingn Arts Chim & Tech, F-31030 Toulouse 4, France
Recommended Citation
GB/T 7714
Shen, X. J.,Tanguy, D.,Connetable, D.. Atomistic modelling of hydrogen segregation to the Sigma 9{221}[110] symmetric tilt grain boundary in Al[J]. PHILOSOPHICAL MAGAZINE,2014,94(20):2247-2261.
APA Shen, X. J.,Tanguy, D.,&Connetable, D..(2014).Atomistic modelling of hydrogen segregation to the Sigma 9{221}[110] symmetric tilt grain boundary in Al.PHILOSOPHICAL MAGAZINE,94(20),2247-2261.
MLA Shen, X. J.,et al."Atomistic modelling of hydrogen segregation to the Sigma 9{221}[110] symmetric tilt grain boundary in Al".PHILOSOPHICAL MAGAZINE 94.20(2014):2247-2261.
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