The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites

M. M. Kuklja, Yu A. Mastrikov, S. N. Rashkeev, E. A. Kotomin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

9 Citations (Scopus)

Abstract

The structural disorder and lattice stability of complex perovskite (Ba,Sr)(Co,Fe)O 3, 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) have a relatively high 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)CoO 3 and Sr- and Fe-rich cubic (Ba,Sr)FeO 3 perovskites.

Original languageEnglish
Title of host publicationSolid Oxide Fuel Cells 12, SOFC XII
Pages2077-2084
Number of pages8
Edition3 PART 3
DOIs
Publication statusPublished - 1 Dec 2011
Event12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting - Montreal, QC, Canada
Duration: 1 May 20116 May 2011

Publication series

NameECS Transactions
Number3 PART 3
Volume35
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting
CountryCanada
CityMontreal, QC
Period1/5/116/5/11

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ASJC Scopus subject areas

  • Engineering(all)

Cite this

Kuklja, M. M., Mastrikov, Y. A., Rashkeev, S. N., & Kotomin, E. A. (2011). The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites. In Solid Oxide Fuel Cells 12, SOFC XII (3 PART 3 ed., pp. 2077-2084). (ECS Transactions; Vol. 35, No. 3 PART 3). https://doi.org/10.1149/1.3570198