Simulation and Characterization of RSOFC Sintering Process by Coarse-grained Molecular Dynamics

Reversible solid oxide fuel cell (RSOFC) has the bi-functional working ability of power generation and fuel production, to reduce pollution and greenhouse gas emissions and store fuel, providing a feasible solution to balance the energy supply and demand for both traditional and new energy. In this paper, a three-layers integrated design with symmetrical composite electrode structure is proposed for stress minimization and structure simplification. The coarse-graining method combined with the core-shell model is used to predict the structure evolution of nano-particles LSCM and YSZ to understand the sintering behaviors and mechanisms in the sintering process. The effects on the three-phase boundary (TPB) length, specific volume surface area (Av), and thermal-physical properties of the composite material are studied. It is found that higher thermal compatibility is achieved by increasing the proportion of LSCM, the TPB is increased by increasing the sintering temperature, Av is increased when smaller-sized particle is employed, which are beneficial to improve the working performance for RSOFC.