BROWSE

Related Researcher

Author

Kim, Ji Hyun
UNIST Nuclear Innovative Materials Laboratory(UNIMAT)
Research Interests
  • High temperature water corrosion

ITEM VIEW & DOWNLOAD

A first-principles study of the diffusion of atomic oxygen in nickel

Cited 1 times inthomson ciCited 1 times inthomson ci
Title
A first-principles study of the diffusion of atomic oxygen in nickel
Author
Nam, Hyo OnHwang, Il SoonLee, Kyu HwanKim, Ji Hyun
Keywords
Activation barriers; Diffusion of oxygens; First principles; First-principles study; Intergranular corrosion; Minimum energy paths; Modelling studies; Preexponential factor
Issue Date
201310
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
CORROSION SCIENCE, v.75, no., pp.248 - 255
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 5.45×10-7m2/s and the activation energy is 158.65kJ/mol.
URI
Go to Link
DOI
http://dx.doi.org/10.1016/j.corsci.2013.06.006
ISSN
0010-938X
Appears in Collections:
MNE_Journal Papers

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qr_code

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU