Monte Carlo simulation of oxygen tracer diffusion in a growing oxide film

In our previous work [1, 2] we developed a model of oxygen O-18 tracer diffusion in a growing polycrystalline oxide film with parallel grain boundaries. In this paper we solve the basic equations of the model numerically using the Monte Carlo approach. We introduce a simulation technique that takes into account the finite-size effect, the film growth, the effect of the oxygen chemical potential gradient across the film, and other factors. We apply this technique for the simulation of the most important cases encountered in two-stage oxidation experiments. The oxygen tracer profiles obtained demonstrate good agreement with the previous theoretical analysis and exact analytical solutions when available.