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Cation Coordination At Σ Grain Boundaries in TiO2 and SrTiO3, and its Effect on the Local Electronic Properties

Published online by Cambridge University Press:  02 July 2020

J.A. Zaborac ,
J.P. Buban ,
H.O. Moltaji ,
S. Stemmer  and
N.D. Browning
J.A. Zaborac
Affiliation:
Department of Physics, University of Illinois at Chicago, Chicago., IL60607-7059., USA.
J.P. Buban
Affiliation:
Department of Physics, University of Illinois at Chicago, Chicago., IL60607-7059., USA.
H.O. Moltaji
Affiliation:
Department of Physics, University of Illinois at Chicago, Chicago., IL60607-7059., USA.
S. Stemmer
Affiliation:
Department of Physics, University of Illinois at Chicago, Chicago., IL60607-7059., USA.
N.D. Browning
Affiliation:
Department of Physics, University of Illinois at Chicago, Chicago., IL60607-7059., USA.
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Extract

Grain boundaries have long been known to have a dominant effect on the electronic properties of polycrystalline materials. In the case of electroceramic oxides, the thermodynamics of defect formation (vacancies or interstitials, cations or anions) are usually invoked to predict the presence of a space charge potential at the grain boundaries. The relative energetics for the formation of each type of defect determines the size and sign of this potential barrier and thus, the effect that boundaries have on the overall electronic properties of the materials. However, a limitation to this continuum thermodynamics approach is that it does not consider the effect of the grain boundary structure.

To investigate whether the grain boundary atomic structure can have an effect on the energetics of defect formation and hence the electronic properties, here we examine the structure of Σ5 boundaries in two systems, SrTiO3 (perovskite) and TiO2(rutile).

Type
Future of Microscopy: Ceramics, Composites, and Cement
Information
Microscopy and Microanalysis , Volume 5 , Issue S2: Proceedings: Microscopy & Microanalysis '99, Microscopy Society of America 57th Annual Meeting, Microbeam Analysis Society 33rd Annual Meeting, Portland, Oregon August 1-5, 1999 , August 1999 , pp. 792 - 793
Copyright
Copyright © Microscopy Society of America

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References

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