Multi-scale solid oxide fuel cell materials modeling (Q842527)

The paper presents a multi-scale model predicting the performance degradation due to microstructure evolution of a solid oxide fuel cell consisting of an anode, electrolyte and cathode connected in series. Corresponding to each component, various physical phenomena (gas diffusion, electronic conduction in the anode and cathode, ionic conduction in the electrolyte, and electrochemical reactions at the electrolyte/electrode interfaces) are described using a continuum approach and taking into account position-dependent electrical, diffusion and microstructure properties. Micro-scale calculations are carried out to obtain local material properties such as conductivity, diffusivity and triple phase boundary density. These properties then are passed to the macro-scale continuum calculation. The charge conservation and diffusion equations as well as electrochemical kinetic equations compose the macro-scale model and are solved numerically. Due to internal losses which cause the cell voltage to be less than the Nernst potential when a current is drawn, three kinds of internal losses are discussed: (i) activation loss due to electrochemical reaction; (ii) Ohmic loss due to ionic and electronic conduction, and (iii) concentration loss due to mass transport of hydrogen, oxygen and water vapor. The obtained equations for each type of loss are solved by finite element method. The macro-scale fuel cell model is based on the local material properties at the integration points of selected regions. A micro-scale representative volume element (RVE) is imposed on each integration point, and the material properties of the RVE are calculated by homogenization under the assumption that the microstructure is locally periodic. The phase-field method is used to describe microstructures and capture their evolution for the microstructures with spatially-continuous, time-dependent phase-field variables. As these variables, for the porous Ni/YSZ cermet anode the authors choose the order parameters for metallic (Ni), porous, and ceramic (YSZ) phases. The evolution of phase morphology of the cermet is calculated by solving the Cahn-Hilliard equation by using finite difference method. In the homogenization, the RVE at the micro-scale and the flux of electrons through the microstructure under an electronic potential gradient are described by the charge balance equation and by Ohm's law. The numerical results present effects of particle size ratio, interfacial energy, electrolyte thickness and selected mesh.