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

A. Weizman; D. Fuks; E. A. Kotomin; D. Gryaznov

doi:10.1016/j.ssi.2012.09.007

Ab initio study of phase competition in (La_1-c,Sr_c)CoO₃ solid solutions

A. Weizman
, D. Fuks
, E. A. Kotomin^*
, D. Gryaznov

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Ben-Gurion University of the Negev
Max Planck Institute for Solid State Research

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

(La_1-c,Sr_c)CoO₃ (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.

Original language	English
Pages (from-to)	32-36
Number of pages	5
Journal	Solid State Ionics
Volume	230
Issue number	C
DOIs	https://doi.org/10.1016/j.ssi.2012.09.007
Publication status	Published - 10 Jan 2013

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

(La,Sr)CoO
Ab initio calculations
Perovskite solid solutions
Thermodynamic stability

Access to Document

10.1016/j.ssi.2012.09.007

Cite this

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title = "Ab initio study of phase competition in (La1-c,Src)CoO3 solid solutions",

abstract = "(La1-c,Src)CoO3 (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.",

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AU - Fuks, D.

AU - Kotomin, E. A.

AU - Gryaznov, D.

PY - 2013/1/10

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N2 - (La1-c,Src)CoO3 (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.

AB - (La1-c,Src)CoO3 (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.

KW - (La,Sr)CoO

KW - Ab initio calculations

KW - Perovskite solid solutions

KW - Thermodynamic stability

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M3 - Article

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VL - 230

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EP - 36

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