Microstructural Control of La_(0.6)Sr_(0.4)Co_(0.2)Fe_(0.8)O_3 (LSCF) Cathode by Validated Kinetic Monte Carlo Simulations

摘要

Microstructural parameters such as triple phase boundary (TPB) density, surface area density, connectivity and tortuosity of different phases strongly influence the performance of solid oxide fuel cells (SOFCs). In this study, the Potts Kinetics Monte Carlo (KMC) model is used for simulating sintering of a La_(0.6)Sr_(0.4)Co_(0.2)Fe_(0.8)O_3 (LSCF) cathode. First, the KMC model input parameters are calibrated and validated against experiments. Then, a multisphere approach in discrete element method (DEM) is used to generate LSCF structures with different powder morphological factors such as particle size, particle size distribution, particle aspect ratio and sphericity, and particle orientation. The DEM-generated numerical structures are submitted to KMC simulations. The effects of morphological factors on relative density, densification rate, surface area density, LSCF tortuosity factor and tortuosity factor and connectivity of the pore phase are compared and analyzed.