Paper Title:
Numerical Studies of the Diffusion Processes and First Step Oxidation in Nickel-Oxygen Systems by Variable Charge Molecular Dynamics
  Abstract

Variable charge molecular dynamic simulations have been performed to study the diffusion mechanisms of oxygen atoms (O) in nickel (Ni) in the temperature range 950-1600 K and the very first steps of oxidation of monocrystalline nickel surfaces at 300 K and 950 K. The oxygen diffusivity can be well described by an Arrhenius law over the temperature range considered. The oxygen diffusion coefficient has been analysed and values of Ea = 1.99 eV for the activation energy and D0 = 39 cm2.s-1 for the pre-exponential factor were obtained. The first steps growth of the oxide layer show that after the dissociative chemisorption of the oxygen molecules on nickel surface, the oxidation leads to an island growth mode as observed experimentally.

  Info
Periodical
Defect and Diffusion Forum (Volumes 297-301)
Edited by
Andreas Öchsner, Graeme E. Murch, Ali Shokuhfar and João M.P.Q. Delgado
Pages
513-518
DOI
10.4028/www.scientific.net/DDF.297-301.513
Citation
S. Garruchet, O. Politano, P. Arnoux, V. Vignal, "Numerical Studies of the Diffusion Processes and First Step Oxidation in Nickel-Oxygen Systems by Variable Charge Molecular Dynamics", Defect and Diffusion Forum, Vols. 297-301, pp. 513-518, 2010
Online since
April 2010
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$32.00
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