First-Principle Calculation of Monovacancy and Divacancy Interactions with Atomic Oxygen in Nickel: Thermal Expansion Effects

Abstract:

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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.

Info:

Periodical:

Defect and Diffusion Forum (Volumes 289-292)

Edited by:

A. Agüero, J.M. Albella, M.P. Hierro, J. Phillibert and F.J. Pérez Trujillo

Pages:

747-753

DOI:

10.4028/www.scientific.net/DDF.289-292.747

Citation:

C. Mijoule et al., "First-Principle Calculation of Monovacancy and Divacancy Interactions with Atomic Oxygen in Nickel: Thermal Expansion Effects", Defect and Diffusion Forum, Vols. 289-292, pp. 747-753, 2009

Online since:

April 2009

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$35.00

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