Defect chemistry and phase equilibria of (La1-xCa x)FeO3-δ thermodynamic modeling

Sung Hoon Lee, Venkateswara Rao Manga, Michael F. Carolan, Zi-kui Liu

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Thermodynamics of defects in the (LaxCa1-x)FeO 3-δ perovskite is modeled by means of the CALPHAD approach. In this phase, the A-sites are occupied by La+3 and Ca+2, and Fe in the B-site is known to exist in +2, +3, and +4 oxidation states depending on the oxygen vacancy concentration. Therefore, the ionic sublattice model: (La+3, Ca+2)(Fe+2, Fe+3, Fe +4)(O-2, Va)3 is used to describe the phase, and the model parameters are evaluated from experimental oxygen nonstoichiometry and phase equilibria data. With the Fe+2 and Fe+4 treated as the major species in the B-site, the calculated phase diagrams are in good agreement with the experimentally reported phase equilibria data. The concentration of various defects in (LaxCa1-x)FeO 3-δ as a function of oxygen partial pressure and temperature are calculated at different concentrations of Ca. At high oxygen partial pressures, Fe+4 is predicted to be dominant while Fe+2 is dominant at low oxygen partial pressures.

Original languageEnglish (US)
JournalJournal of the Electrochemical Society
Volume160
Issue number10
DOIs
StatePublished - Aug 21 2013

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Phase equilibria
Thermodynamics
Partial pressure
Oxygen
Defects
Oxygen vacancies
Perovskite
Phase diagrams
Oxidation
ferryl iron
Temperature

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

Cite this

Lee, Sung Hoon ; Manga, Venkateswara Rao ; Carolan, Michael F. ; Liu, Zi-kui. / Defect chemistry and phase equilibria of (La1-xCa x)FeO3-δ thermodynamic modeling. In: Journal of the Electrochemical Society. 2013 ; Vol. 160, No. 10.
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Defect chemistry and phase equilibria of (La1-xCa x)FeO3-δ thermodynamic modeling. / Lee, Sung Hoon; Manga, Venkateswara Rao; Carolan, Michael F.; Liu, Zi-kui.

In: Journal of the Electrochemical Society, Vol. 160, No. 10, 21.08.2013.

Research output: Contribution to journalArticle

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AU - Lee, Sung Hoon

AU - Manga, Venkateswara Rao

AU - Carolan, Michael F.

AU - Liu, Zi-kui

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