Thermodynamic Modeling of the La-Co-O System

Wei-Wei Zhang, Erwin Povoden-Karadeniz, Huixia Xu, Ming Chen*

*Corresponding author for this work

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Abstract

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.
Original languageEnglish
JournalJournal of Phase Equilibria and Diffusion
Volume40
Issue number2
Pages (from-to)219-234
ISSN1547-7037
DOIs
Publication statusPublished - 2019

Keywords

  • Charge disproportionation
  • La-Co-O
  • Lanthanum cobaltite
  • Perovskite
  • Phase diagram

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