Defect Chemistry and Phase Equilibria of (La1-xCax)FeO3-δ Thermodynamic Modeling
作者： Sung Hoon Lee , Venkateswara Rao Manga , Michael F. Carolan , Zi-Kui Liu
DOI: 10.1149/2.105309JES
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摘要: Thermodynamics of defects in the (LaxCa1-x)FeO3-δ perovskite is modeled by means CALPHAD approach. In this phase, A-sites are occupied La+3 and Ca+2, Fe B-site known to exist +2, +3, +4 oxidation states depending on oxygen vacancy concentration. Therefore, ionic sublattice model: (La+3, Ca+2)(Fe+2, Fe+3, Fe+4)(O−2, Va)3 used describe model parameters evaluated from experimental nonstoichiometry phase equilibria data. With Fe+2 Fe+4 treated as major species B-site, calculated diagrams good agreement with experimentally reported The concentration various a function partial pressure temperature at different concentrations Ca. At high pressures, predicted be dominant while low pressures.
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