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Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations

Agoston, Peter and Albe, Karsten (2009):
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
In: Phys. Chem. Chem. Phys., Royal Society of Chemistry Publishing, pp. 3226-3232, 11, (17), [Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...],
[Article]

Abstract

Entropy contributions to the Gibbs free energy of defect formation of vacancies and interstitials in cubic In2O3 are calculated by means of first-principles calculations. We employ the supercell formalism together with a pseudo-potential and plane-wave based density functional method for the force calculations. Our results suggest that temperature-dependent contributions to the Gibbs free energies of defect formation can rise to 1.4 eV at 1000 K and therefore cause variations in the predicted defect equilibria as compared to calculations based on static energy data. We thoroughly discuss elastic contributions to the defect formation entropy at constant volume or pressure and address the correct treatment of an entropy reservoir for a binary system. Finally, we investigate the temperature dependence of the defect formation entropy and compare this to the usual high-temperature approximation.

Item Type: Article
Erschienen: 2009
Creators: Agoston, Peter and Albe, Karsten
Title: Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations
Language: English
Abstract:

Entropy contributions to the Gibbs free energy of defect formation of vacancies and interstitials in cubic In2O3 are calculated by means of first-principles calculations. We employ the supercell formalism together with a pseudo-potential and plane-wave based density functional method for the force calculations. Our results suggest that temperature-dependent contributions to the Gibbs free energies of defect formation can rise to 1.4 eV at 1000 K and therefore cause variations in the predicted defect equilibria as compared to calculations based on static energy data. We thoroughly discuss elastic contributions to the defect formation entropy at constant volume or pressure and address the correct treatment of an entropy reservoir for a binary system. Finally, we investigate the temperature dependence of the defect formation entropy and compare this to the usual high-temperature approximation.

Journal or Publication Title: Phys. Chem. Chem. Phys.
Volume: 11
Number: 17
Publisher: Royal Society of Chemistry Publishing
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 02 Mar 2012 12:55
Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...
Additional Information:

SFB 595 C2

Identification Number: doi:10.1039/b900280d
Funders: We acknowledge the financial support through the Sonderforschungsbereich 595 “Fatigue of functional materials” of the Deutsche Forschungsgemeinschaft.
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