Erhart, Paul ; Träskelin, Petra ; Albe, Karsten (2013)
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
In: Physical Review B, 88 (2)
doi: 10.1103/PhysRevB.88.024107
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [ Ferroelectrics 76 303 (1987)]. Energy barriers for defect association and reorientation of oxygen vacancy-dopant (Cu and Fe) complexes are obtained from first-principles calculations and serve as input for kinetic coefficients of the rate equation model. The numerical solution of the model describes the time evolution of the oxygen vacancy distribution at different temperatures and dopant concentrations in the presence or absence of an alternating external field. We predict the characteristic time scale for the alignment of all defect dipoles with the spontaneous polarization of the surrounding matrix. In this state the defect dipoles act as obstacles for domain wall motion and contribute to the experimentally observed aging. Under cycling conditions the fully aligned configuration is perturbed and a dynamic equilibrium is established with defect dipoles in parallel and antiparallel orientation relative to the spontaneous polarization. This process can be related to the deaging behavior of piezoelectric ceramics.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2013 |
| Autor(en): | Erhart, Paul ; Träskelin, Petra ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations |
| Sprache: | Englisch |
| Publikationsjahr: | 11 Juli 2013 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 88 |
| (Heft-)Nummer: | 2 |
| DOI: | 10.1103/PhysRevB.88.024107 |
| Kurzbeschreibung (Abstract): | The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [ Ferroelectrics 76 303 (1987)]. Energy barriers for defect association and reorientation of oxygen vacancy-dopant (Cu and Fe) complexes are obtained from first-principles calculations and serve as input for kinetic coefficients of the rate equation model. The numerical solution of the model describes the time evolution of the oxygen vacancy distribution at different temperatures and dopant concentrations in the presence or absence of an alternating external field. We predict the characteristic time scale for the alignment of all defect dipoles with the spontaneous polarization of the surrounding matrix. In this state the defect dipoles act as obstacles for domain wall motion and contribute to the experimentally observed aging. Under cycling conditions the fully aligned configuration is perturbed and a dynamic equilibrium is established with defect dipoles in parallel and antiparallel orientation relative to the spontaneous polarization. This process can be related to the deaging behavior of piezoelectric ceramics. |
| Zusätzliche Informationen: | SFB 595 C1 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C1: Quantenmechanische Computersimulationen zur Elektronen- und Defektstruktur oxidischer Materialien DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 12 Jul 2013 07:55 |
| Letzte Änderung: | 09 Apr 2014 07:35 |
| PPN: | |
| Sponsoren: | This project was partially funded by the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft ., P.E. acknowledges funding from the “Areas of Advance–Materials Science” at Chalmers and the European Research Council in the Form of a Marie Curie Career Integration Grant., Computer time allocations by the Swedish National Infrastructure for Computing at C3SE (Gothenburg) and PDC (Stockholm) are gratefully acknowledged. |
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