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First-principle calculation of monovacancy and divacancy interactions with atomic oxygen in nickel: thermal expansion effects

Mijoule, Claude and Megchiche, El Hocine and Andrieu, Eric and Monceau, Daniel First-principle calculation of monovacancy and divacancy interactions with atomic oxygen in nickel: thermal expansion effects. (2009) Defect and Diffusion Forum, vol. 289-292 . pp. 747-753. ISSN 1662-9507

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Official URL: http://dx.doi.org/10.4028/www.scientific.net/DDF.289-292.747

Abstract

The insertion and diffusion energies of oxygen in presence of vacancies in nickel are studied by using the first-principle projector augmented waves (PAW). When the oxygen atom is located in a substitution site, the formation of a vacancy-oxygen pair is observed. Furthermore, we show that the formation of divacancies allows the oxygen atom to migrate more easily in the metal. A model for the migration process of the three-defect system is proposed. Finally, thermal expansion effects are included in our study; it is shown that temperature effects emphasize the diffusion.

Item Type:Article
Additional Information:Thanks to Trans Tech Publications editor. The definitive version is available at http://www.ttp.net/ The original PDF of the article can be found at Defect and Diffusion Forum website : http://www.scientific.net/DDF.289-292.747
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution: Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > Université Mouloud Mammeri Tizi Ouzou - UMMTO (ALGERIA)
Laboratory name:
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Deposited By: Nihad Lahdifi

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