Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7896415 | Corrosion Science | 2013 | 8 Pages |
Abstract
In this study, the coefficients of diffusion of oxygen in nickel-based alloys are determined by atomistically modeling the oxygen diffusion process using a vacancy-mediated diffusion model. Density functional theory is used to calculate the energy of the system. The activation barrier energy for the diffusion of atomic oxygen in nickel is quantified by determining the most favorable path, i.e., the minimum-energy path, for diffusion. Phonon analysis is performed using the direct force-constant method. The calculated pre-exponential factor for the lattice diffusion of oxygen in nickel is 5.45Â ÃÂ 10â7Â m2/s and the activation energy is 158.65Â kJ/mol.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Hyo On Nam, Il Soon Hwang, Kyu Hwan Lee, Ji Hyun Kim,