Atomistic modelling of hydrogen segregation to the Σ9{2 2 1}[1 1 0] symmetric tilt grain boundary in Al
Year: 2014
Type: article
Abstract: The paper establishes a quantitative link between the bulk hydrogen content and the local concentration in the core of the 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.
Authors: X.J. Shen, D. Tanguy, D. Connétable
Institutions: Lyon 1 Université, Centre National de la Recherche Scientifique, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Université de Lyon, Institut Lumière Matière, State Key Laboratory of Molecular Reaction Dynamics, Université Toulouse III - Paul Sabatier, Institut National Polytechnique de Toulouse, École Nationale Supérieure des Ingénieurs en Arts Chimiques et Technologiques, Centre Interuniversitaire de Recherche et d’Ingénierie des Matériaux, Université de Toulouse
Language: English
Subfield: Metals and Alloys
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2012190404