Agoston, Peter ; Albe, Karsten (2009)
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
In: Phys. Chem. Chem. Phys., 11 (17)
doi: 10.1039/b900280d
Artikel, Bibliographie
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 |
| Art des Eintrags: | Bibliographie |
| Titel: | Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations |
| Sprache: | Englisch |
| Publikationsjahr: | 13 März 2009 |
| Verlag: | Royal Society of Chemistry Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Phys. Chem. Chem. Phys. |
| Jahrgang/Volume einer Zeitschrift: | 11 |
| (Heft-)Nummer: | 17 |
| DOI: | 10.1039/b900280d |
| URL / URN: | 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. |
| Zusätzliche Informationen: | SFB 595 C2 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C2: Atomistische Computersimulationen von Defekten und deren Bewegung in Metalloxiden DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 02 Mär 2012 12:55 |
| Letzte Änderung: | 05 Mär 2013 09:59 |
| PPN: | |
| Sponsoren: | We acknowledge the financial support through the Sonderforschungsbereich 595 “Fatigue of functional materials” of the Deutsche Forschungsgemeinschaft. |
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