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Author

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

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First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy

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Title
First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy
Author
Kim, Jong JinShin, Sang HunJung, Ju AngChoi, Kyung JoonKim, Ji Hyun
Keywords
Atomic oxygen; Calculation models; Cohesive energies; Diffusion process; Experimental data; First-principles calculation; First-principles study; Interstitial diffusion; Nickel base alloys; Nickel chromium; Oxidation behaviors; Oxygen diffusion; Vacancy formation energies
Issue Date
201203
Publisher
AMER INST PHYSICS
Citation
APPLIED PHYSICS LETTERS, v.100, no.13, pp. -
Abstract
The first-principles calculations of the diffusion processes of oxygen in pure Ni and Ni-Cr binary alloy are conducted to understand the oxidation behavior of nickel base alloys. The cohesive energy, insertion energy of atomic oxygen, and vacancy formation energy in nickel are calculated and compared with experimental data. The activation energies of oxygen are also calculated. The results show agreement with previous work for the oxygen diffusion in pure nickel. However, the calculated activation energy for the diffusion of oxygen in Ni-Cr binary alloy showed lower values than that in nickel because of the limitations of the current calculation model.
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DOI
http://dx.doi.org/10.1063/1.3696079
ISSN
0003-6951
Appears in Collections:
MNE_Journal Papers
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