Kinetic Monte Carlo Simulations of Solid Oxide Fuel Cell Cathode

The cathode microstructure is critical to development of high performance solid oxide fuel cells (SOFC).  In this work, a 3D kinetic Monte Carlo (kMC) model is developed to study the microstructure evolution of SOFC composite cathodes during the sintering process.  Conventional Lanthanum Strontium Manganite (LSM)-Yttria-stabilized Zirconia (YSZ) composites are used as model in the parametric simulations.  The important sintering mechanisms are considered, including surface diffusion, grain boundary migration, vacancy creation, and annihilation.  The triple-phase boundary (TPB) and effective conductivities of LSM and YSZ are computed during the sintering procedure.  The effects of sintering temperature, initial particle size, and material composition on the cathode microstructure are studied and discussed.  Optimal sintering conditions are recommended for high performance cathode design.