Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017)
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35)
doi: 10.1039/C7TC03031B
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We investigate both, experimentally and theoretically, the electrical conductivity of Mg- and Fe-doped polycrystalline Na_0.5Bi_0.5Ti_O3. Samples with up to 4% of acceptor dopants are studied by means of impedance spectroscopy, scanning electron microscopy, and X-ray diffraction, while an analytical defect chemical model is developed for describing the measured conductivities. Within the framework of defect chemistry, we demonstrate that the experimentally measured conductivities can only be reproduced, if the formation of dopant–vacancy defect complexes is considered and the phase transition from a rhombohedral to a tetragonal symmetry is taken into account, affecting the dissociation of the dopant–vacancy complex. By using migration energies from density functional theory calculations,we obtain a good agreement between the data obtained from the analytical model and the experimental results, if we assume that the association energy is strongly affected by the dopant concentration.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2017 |
| Autor(en): | Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till |
| Art des Eintrags: | Bibliographie |
| Titel: | Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates |
| Sprache: | Englisch |
| Publikationsjahr: | 7 August 2017 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Materials Chemistry C |
| Jahrgang/Volume einer Zeitschrift: | 5 |
| (Heft-)Nummer: | 35 |
| DOI: | 10.1039/C7TC03031B |
| URL / URN: | https://doi.org/10.1039/C7TC03031B |
| Kurzbeschreibung (Abstract): | We investigate both, experimentally and theoretically, the electrical conductivity of Mg- and Fe-doped polycrystalline Na_0.5Bi_0.5Ti_O3. Samples with up to 4% of acceptor dopants are studied by means of impedance spectroscopy, scanning electron microscopy, and X-ray diffraction, while an analytical defect chemical model is developed for describing the measured conductivities. Within the framework of defect chemistry, we demonstrate that the experimentally measured conductivities can only be reproduced, if the formation of dopant–vacancy defect complexes is considered and the phase transition from a rhombohedral to a tetragonal symmetry is taken into account, affecting the dissociation of the dopant–vacancy complex. By using migration energies from density functional theory calculations,we obtain a good agreement between the data obtained from the analytical model and the experimental results, if we assume that the association energy is strongly affected by the dopant concentration. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Nichtmetallisch-Anorganische Werkstoffe Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen |
| Hinterlegungsdatum: | 02 Feb 2018 13:17 |
| Letzte Änderung: | 27 Feb 2018 08:41 |
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