Parallelized meso-scale kinetic monte carlo simulations for SOFC characterization

We propose a parallelized meso-scale kinetic Monte Carlo code for SOFC characterization. Five properties included in this code are 1) minimum input of the unit cell to build larger block structures, 2) piling blocks according to the three dimensional morphology, 3) symbolic definition of elementary events, 4) parallel implementation with the domain decomposition in open-MPI hybrid parallelization, and 5) boundary conditions for the closed, periodic, and open conditions. The reliability of the parallelized kMC program was confirmed from the calculated self-diffusion coefficients of oxygen ions in the cubic ZrO ₂ with 4% oxygen vacancies. The parallelization efficiencies were also tested up to 32 cores calculations, and good parallelization was confirmed.