Simulations of oxidation of metal nanoparticles with a grain boundary inside
Journal article, 2020

The generic 2D lattice Monte Carlo simulations presented herein are focused on the spatio-temporal kinetics of oxidation of metal nanoparticles composed of two grains separated by a single grain boundary. The oxidation is assumed to occur via inward diffusion of interstitial oxygen ions in the oxide. The results of simulations illustrate that the regimes of oxidation can range from one where the presence of grains is negligible and the oxide shell is formed at the periphery of a whole nanoparticle to one where each grain is oxidized almost independently.



Oxidation kinetics

Grain boundaries



Vladimir Zhdanov

Russian Academy of Sciences

Chalmers, Physics, Biological Physics

Reaction Kinetics, Mechanisms and Catalysis

1878-5190 (ISSN) 18785204 (eISSN)

Vol. 130 2 685-697

Subject Categories

Inorganic Chemistry

Materials Chemistry

Metallurgy and Metallic Materials



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