A first-principles study of the diffusion of atomic oxygen in nickel
Cited 1 times inCited 1 times in
- A first-principles study of the diffusion of atomic oxygen in nickel
- Nam, Hyo On; Hwang, Il Soon; Lee, Kyu Hwan; Kim, Ji Hyun
- Activation barriers; Diffusion of oxygens; First principles; First-principles study; Intergranular corrosion; Minimum energy paths; Modelling studies; Preexponential factor
- Issue Date
- PERGAMON-ELSEVIER SCIENCE LTD
- CORROSION SCIENCE, v.75, no., pp.248 - 255
- 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 5.45×10-7m2/s and the activation energy is 158.65kJ/mol.
- ; Go to Link
Appears in Collections:
- MNE_Journal Papers
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.