Nam, Hyo On Hwang, Il Soon Lee, Kyu Hwan Kim, Ji Hyun 2024-01-20T11:31:44Z 2024-01-20T11:31:44Z 2021-09-04 2013-10 0010-938X https://pubs.kist.re.kr/handle/201004/127620 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 x 10(-7) m(2)/s and the activation energy is 158.65 kJ/mol. (c) 2013 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD ADSORPTION SURFACES ENERGY CONSTANTS POINTS IRON A first-principles study of the diffusion of atomic oxygen in nickel Article 10.1016/j.corsci.2013.06.006 1 CORROSION SCIENCE, v.75, pp.248 - 255 CORROSION SCIENCE 75 248 255 scie scopus 000323469800026 2-s2.0-84880928208 Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Materials Science Metallurgy & Metallurgical Engineering Article ADSORPTION SURFACES ENERGY CONSTANTS POINTS IRON First principles Nickel Modelling studies Oxidation Internal oxidation Intergranular corrosion