Abstract

The fundamentals of solid oxide fuel cell (SOFC) and computational thermodynamics, using the CALPHAD (CALculation of PHAse Diagrams) approach, are reviewed in this chapter. The thermodynamic database development for perovskites and fluorites is especially discussed. In addition, the application of computational thermodynamics to the cathode and electrolyte of SOFC is also discussed in detail including the defect chemistry and quantitative Brouwer diagrams, electronic and ionic conductivity, cathode-electrolyte triple phase boundary (TPB) stability, thermomechanical properties of perovskite cathode, the effect of gas impurities like CO2 to the phase stability of cathode, and phase diagram development for nano (n-)yttria-stabilized zirconia (YSZ) particles.

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