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, 289-292. 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 |
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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 |
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Institution: | Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE) Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE) French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE) Other partners > Université Mouloud Mammeri Tizi Ouzou - UMMTO (ALGERIA) |
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Deposited On: | 11 Feb 2011 08:32 |
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