Investigation of oxygen diffusion process in nickel is a problem of high relevance in the area of understanding corrosion behavior. We explored the use of multiscale modeling approach which consists of density functional theory (DFT) to compute migration barriers and lattice kinetic Monte Carlo (KMC) method to evaluate long-time diffusivities in order to examine oxygen diffusion in nickel. The diffusion of interstitial oxygen, including its interaction with vacancy and the effect of this interaction on the diffusion of oxygen within the face centered cubic Ni were computed using DFT. The activation energy for diffusion used in the KMC framework was determined using the kinetic Ising model parametrized using input from electronic structure calculations. As a baseline, this combined framework was used to examine vacancy mediated self-diffusion in nickel. A diffusion prefactor Do = 2.4 � 10-5 m2/sec and diffusion barrier of Q =2.90 eV were predicted in very good agreement with experimental values of Do,expt = 9.8 � 10-5 m2/sec and Q =2.88 eV.  Our KMC results for diffusion of oxygen in defective Ni exhibit a good agreement with compilation of experimental studies.

Oxygen diffusion in nickel: Ab initio calculations in combination with kinetic Monte Carlo approach

246th National Meeting (2013)

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