First-Principle Calculation of Monovacancy and Divacancy Interactions with Atomic Oxygen in Nickel: Thermal Expansion Effects
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.
A. Agüero, J.M. Albella, M.P. Hierro, J. Phillibert and F.J. Pérez Trujillo
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