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题名: Atomistic modelling of hydrogen segregation to the Sigma 9{221}[110] symmetric tilt grain boundary in Al
作者: 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
发表日期: 2014
DOI: 10.1080/14786435.2014.910333
卷: 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
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.
关键词[WOS]: ALUMINUM-ALLOY ;  STRAIN-RATE ;  METALS ;  EMBRITTLEMENT ;  DIFFUSION ;  ENERGIES ;  FRACTURE ;  NICKEL
语种: 英语
WOS记录号: WOS:000337978000002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143207
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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