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

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

SFB 595 C2

Offizielle URL: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2009
Autor(en): Agoston, Peter ; Albe, Karsten
Titel: Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Phys. Chem. Chem. Phys.
Band: 11
(Heft-)Nummer: 17
Verlag: Royal Society of Chemistry Publishing
Fachbereich(e)/-gebiet(e): Fachbereich Material- und Geowissenschaften
Fachbereich Material- und Geowissenschaften > Materialwissenschaften
Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung > C2
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung
Zentrale Einrichtungen > Sonderforschungsbereich 595
Zentrale Einrichtungen
Hinterlegungsdatum: 02 Mär 2012 12:55
Offizielle URL: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...
Zusätzliche Informationen:

SFB 595 C2

ID-Nummer: 10.1039/b900280d
Sponsoren: We acknowledge the financial support through the Sonderforschungsbereich 595 “Fatigue of functional materials” of the Deutsche Forschungsgemeinschaft.
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