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

M. M. Kuklja, Yu A. Mastrikov, Sergey 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 publicationECS Transactions
Pages2077-2084
Number of pages8
Volume35
Edition3 PART 3
DOIs
Publication statusPublished - 1 Dec 2011
Externally publishedYes
Event12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting - Montreal, QC, Canada
Duration: 1 May 20116 May 2011

Other

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

Fingerprint

Positive ions
Ion exchange
Solid oxide fuel cells (SOFC)
Discrete Fourier transforms
Permeation
Perovskite
Cathodes
Membranes
Defects
Oxygen
Ions

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Kuklja, M. M., Mastrikov, Y. A., Rashkeev, S., & Kotomin, E. A. (2011). The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites. In ECS Transactions (3 PART 3 ed., Vol. 35, pp. 2077-2084) https://doi.org/10.1149/1.3570198

The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites. / Kuklja, M. M.; Mastrikov, Yu A.; Rashkeev, Sergey; Kotomin, E. A.

ECS Transactions. Vol. 35 3 PART 3. ed. 2011. p. 2077-2084.

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

Kuklja, MM, Mastrikov, YA, Rashkeev, S & Kotomin, EA 2011, The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites. in ECS Transactions. 3 PART 3 edn, vol. 35, pp. 2077-2084, 12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting, Montreal, QC, Canada, 1/5/11. https://doi.org/10.1149/1.3570198
Kuklja MM, Mastrikov YA, Rashkeev S, Kotomin EA. The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites. In ECS Transactions. 3 PART 3 ed. Vol. 35. 2011. p. 2077-2084 https://doi.org/10.1149/1.3570198
Kuklja, M. M. ; Mastrikov, Yu A. ; Rashkeev, Sergey ; Kotomin, E. A. / The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O 3 complex perovskites. ECS Transactions. Vol. 35 3 PART 3. ed. 2011. pp. 2077-2084
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