0000000000785433
AUTHOR
Amir Weizman
Phase competition in (La1 − c,Src)CoO3solid solutions:ab initiothermodynamic study
Statistical thermodynamics and density functional theory (DFT) formalisms are combined to analyze the phase competition of energetically preferable phases in (La1 − c,Src)CoO3 solid solutions upon LaCoO3 doping with Sr. La/Sr sublattice in ABO3 perovskite structure is considered as immersed in the field of CoO3 units and the superstructures that are stable with respect to the formation of antiphase domains are analyzed. The concentration-dependent energy parameters determining the relative stability of the cubic superstructures (phases) are extracted. This allows us calculations of concentration- and temperature dependences of the long-range order (LRO) parameters for different phases. The …
Ab initio study of phase competition in (La1−c,Src)CoO3 solid solutions
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 tran…