Thermodynamic modeling of the Sr–Co–Fe–O system

• A thermodynamic database of the Sr–Co–Fe–O system was established.
• Stability, thermodynamic and defect chemistry properties of oxides were modeled.
• Good agreement between calculations and experimental results was achieved.
• The database allows for calculations at 298–3000 K and PO2 of 10− 15–1 bar.

This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr–Co–Fe–O system, with a focus on oxides, especially the SrCo1 − xFexO3 − δ perovskite. In our work, the SrCo1 − xFexO3 − δ perovskite was modeled with a three-sublattice model, where the three sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr–Co–O and Sr–Co–Fe–O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr–Co–O was derived using the CALPHAD approach and was further extrapolated to that of Sr–Co–Fe–O. The thermodynamic database of Sr–Co–Fe–O established in this work allows for calculating phase diagrams, thermodynamic properties, cation distribution and defect chemistry properties, and therefore enables material composition optimization for various applications, including solid oxide fuel cells and oxygen membranes.