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

  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, E. H. Megchiche, E. Andrieu, D. Monceau, "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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