Thermodynamic Modeling of the La-Co-O System

  • Wei-Wei Zhang
  • Erwin Povoden-Karadeniz
  • Huixia Xu
  • Ming ChenEmail author


A thermodynamic modeling of phase diagrams and thermodynamic properties of the La-Co-O system is presented. Special attention is given to the perovskite LaCoO3−δ phase, due to its outstanding practical importance. In addition to phase equilibria, defect chemistry and charge disproportionation of lanthanum cobaltite were considered during the modeling and are discussed with respect to their thermo-chemical and electrochemical applications. Two sets of optimized parameters are obtained, one for high charge disproportionation (2Co3+ → Co2+ + Co4+) and one for low charge disproportionation. By analyzing both oxygen nonstoichiometry and ion distribution results, it is decided that the parameters for low charge disproportionation will be used in the extensions to multi-component system database (e.g. La-Sr-Co-Fe-O). Calculations with the presented thermodynamic database deliver fundamental materials properties for the optimization of technological materials for industrial applications, including SOFC and oxygen membrane.


charge disproportionation La-Co-O lanthanum cobaltite perovskite phase diagram 



The financial support from HyFC—The Danish Hydrogen and Fuel Cell Academy and Topsoe Fuel Cell A/S is gratefully acknowledged. The authors would also like to thank James E. Saal, Mei Yang and Zi-Kui Liu for providing thermodynamic database for discussion.


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© ASM International 2019

Authors and Affiliations

  1. 1.Department of Energy Conversion and StorageTechnical University of DenmarkRoskildeDenmark
  2. 2.Institute of Materials Science and TechnologyVienna University of TechnologyViennaAustria

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