Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 1, Issue 45, Pages 14320-14328Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ta12874a
Keywords
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Funding
- GIF research project [1-1025-5-10/2009]
- Latvian research grant [237/2012]
- ESF project [2013/0015/1DP/1.1.1.2.0/13/APIA/VIAA/010]
- Juelich Supercomputing Center [HSS13]
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(Ba,Sr)(Co,Fe)O-3 (BSCF) perovskite solid solutions are promising materials for solid oxide fuel cell cathodes and oxygen permeation membranes. Cathode performance strongly depends on the morphology of these materials remaining as a single phase or two-phase mixture. Combining ab initio calculations of the atomic and electronic structure of different supercells with thermodynamics of solid solutions, we have constructed and discussed phase diagrams of several important BSCF chemical compositions. It is demonstrated that in BSC cobaltite solid solution the spinodal decomposition may occur already at relatively low temperatures, while ferrite (BSF and SCF) solid solutions decompose at relatively high temperatures forming a two-phase system where the coexisting hexagonal and cubic phases significantly differ in fractions of constituents.
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