Agoston, Peter ; Albe, Karsten (2010)
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19)
doi: 10.1103/PhysRevB.81.195205
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Migration barriers of intrinsic defects in cubic indium oxide are calculated by means of first-principles calculations within density-functional theory using the nudged-elastic-band method. Within the open C-type (bixbyite) structure of In2O3 there is a large variety of distinct migration paths involving the fourth-neighbor shell. Effective migration energies and diffusion length are calculated by means of kinetic Monte Carlo simulations. We show that cation barriers have generally higher migration energies as compared to oxygen defects, which diffuse via correlated jumps. Moreover, there are distinct diffusion paths for anion and cation interstitials while structural vacancies within the bixbyite structure do not give rise to an enhanced diffusion.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2010 |
| Autor(en): | Agoston, Peter ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Ab initio modeling of diffusion in indium oxide |
| Sprache: | Englisch |
| Publikationsjahr: | 7 Mai 2010 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 81 |
| (Heft-)Nummer: | 19 |
| DOI: | 10.1103/PhysRevB.81.195205 |
| Kurzbeschreibung (Abstract): | Migration barriers of intrinsic defects in cubic indium oxide are calculated by means of first-principles calculations within density-functional theory using the nudged-elastic-band method. Within the open C-type (bixbyite) structure of In2O3 there is a large variety of distinct migration paths involving the fourth-neighbor shell. Effective migration energies and diffusion length are calculated by means of kinetic Monte Carlo simulations. We show that cation barriers have generally higher migration energies as compared to oxygen defects, which diffuse via correlated jumps. Moreover, there are distinct diffusion paths for anion and cation interstitials while structural vacancies within the bixbyite structure do not give rise to an enhanced diffusion. |
| Zusätzliche Informationen: | SFB 595 C2 |
| Fachbereich(e)/-gebiet(e): | 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 DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C2: Atomistische Computersimulationen von Defekten und deren Bewegung in Metalloxiden 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 16 Aug 2011 12:39 |
| Letzte Änderung: | 05 Mär 2013 09:51 |
| PPN: | |
| Sponsoren: | We acknowledge the financial support through the Sonderforschungsbereich 595 “Fatigue of functional materials” of the Deutsche Forschungsgemeinschaft., Moreover, this work was made possible by grants for computing time on HHLR supercomputers at HRZ and FZ Juelich., We also acknowledge financial support through a bilateral travel program funded by the German foreign exchange server �DAAD�. |
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