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RESEARCH PRODUCT
The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O3 Complex Perovskites
Yuri A. MastrikovYuri A. MastrikovSergey N. RashkeevEugene A. KotominEugene A. KotominMaija M. Kukljasubject
Materials scienceSchottky defectInorganic chemistryOxidechemistry.chemical_elementOxygenCathodelaw.inventionIonchemistry.chemical_compoundCrystallographyMembranechemistrylawDensity functional theoryPerovskite (structure)description
The structural disorder and lattice stability of complex perovskite (Ba,Sr)(Co,Fe)O3, a promising cathode material for solid oxide fuel cells and oxygen permeation membranes, is explored by means of first principles DFT calculations. It is predicted that Ba and Sr ions easily exchange their lattice positions (A-cation disorder) similarly to Co and Fe ions (B-cation disorder). The cation antisite defects (exchange of A- and B-type cations) also have the low formation energy. The BSCF is predicted to exist in an equilibrium mixture of several phases and can decompose exothermically into the Ba- and Co-rich hexagonal (Ba,Sr)CoO3 and Sr- and Fe-rich cubic (Ba,Sr)FeO3 perovskites.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-04-25 | ECS Transactions |