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Atomistic modelling of hydrogen segregation to the Σ9{2 2 1}[1 1 0] symmetric tilt grain boundary in Al

Shen, X. J. and Tanguy, Döme and Connétable, Damien Atomistic modelling of hydrogen segregation to the Σ9{2 2 1}[1 1 0] symmetric tilt grain boundary in Al. (2014) Philosophical Magazine, 94 (20). 2247-2261. ISSN 1478-6435

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Official URL: http://dx.doi.org/10.1080/14786435.2014.910333

Abstract

The paper establishes a quantitative link between the bulk hydrogen content and the local concentration in the core of the Σ9{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 H concentration. An example of such mechanism is reported.

Item Type:Article
Additional Information:Thanks to Taylor & Francis editor. The definitive version is available at http://www.tandfonline.com/doi/abs/10.1080/14786435.2014.910333#.VZQHu1Lp_5U
HAL Id:hal-01170578
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Chinese Academy of Sciences (CHINA)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UPS (FRANCE)
Other partners > Université Claude Bernard-Lyon I - UCBL (FRANCE)
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Deposited By: cirimat webmestre
Deposited On:01 Jul 2015 15:39

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