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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
关键词Ab Initio Brittleness Grain Boundary Structure Hydrogen In Metals
刊名PHILOSOPHICAL MAGAZINE
2014
DOI10.1080/14786435.2014.910333
94期:20页:2247-2261
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Technology ; Physical Sciences
类目[WOS]Materials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
研究领域[WOS]Materials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics
关键词[WOS]ALUMINUM-ALLOY ; STRAIN-RATE ; METALS ; EMBRITTLEMENT ; DIFFUSION ; ENERGIES ; FRACTURE ; NICKEL
英文摘要The 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.
语种英语
WOS记录号WOS:000337978000002
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143207
专题中国科学院大连化学物理研究所
作者单位1.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
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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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