6533b854fe1ef96bd12af248

RESEARCH PRODUCT

Ab initio study of phase competition in (La1−c,Src)CoO3 solid solutions

Amir WeizmanDavid FuksD. GryaznovD. GryaznovEugene A. KotominEugene A. Kotomin

subject

OxideAb initioThermodynamicsGeneral ChemistryCondensed Matter PhysicsCathodelaw.inventionElectrochemical cellCondensed Matter::Materials Sciencechemistry.chemical_compoundchemistrylawAb initio quantum chemistry methodsPhysical chemistryGeneral Materials ScienceDensity functional theoryChemical stabilityPhysics::Chemical PhysicsSolid solution

description

Abstract (La 1 − c ,Sr c )CoO 3 (LSC) solid solutions are promising materials for high temperature electrochemical cells and cathodes of solid oxide fuel cells. The Density Functional Theory (DFT) was applied to calculate the energies of the different superstructures in LSC which are stable with respect to formation of anti-phase domains. The energy parameters determining the relative stability of the cubic superstructures (phases) are extracted from these calculations. Using the Concentration Wave formalism and the energy parameters for different phases from DFT calculations, the temperature dependences of the long-range order parameters were obtained characterizing the order–disorder transformations.

yearjournalcountryeditionlanguage
2013-01-01Solid State Ionics
https://doi.org/10.1016/j.ssi.2012.09.007