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Tuning ionic conductivity in ceria by volume optimization
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
(English)Manuscript (preprint) (Other academic)
Abstract [en]

Effect of volume change on the ionic conductivity in ceria has been studied in the framework of the density functional theory. We show that properly controlling external conditions one can treat the lattice constant of ceria as an adjustable parameter and change the topology of the energy landscape for the oxygen ion diffusion. We reveal the existence of the narrow range of lattice parameters, which optimize the ionic conductivity in ceria.

National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-78752OAI: oai:DiVA.org:liu-78752DiVA: diva2:535556
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2012-06-20Bibliographically approved
In thesis
1. Thermal properties of materials from first principles
Open this publication in new window or tab >>Thermal properties of materials from first principles
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. This is realised using first principles calculations.

The class of methods based on density functional theory generally ignores temperature effects. To accurately describe the intermediate temperature characteristics I have made adjustments to existing frameworks and developed a qualitatively new method. The new technique, the high temperature effective potential method, is a general theory. The validity is proven on a number of model systems.

Other subprojects include low-dimensional segregation effects, adjustments to defect concentration formalism and optimisations of ionic conductivity.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 62 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1453
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78755 (URN)978-91-7519-884-2 (ISBN)
Public defence
2012-06-15, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 14:00 (English)
Opponent
Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2012-06-20Bibliographically approved

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Hellman, OlleSimak, Sergey

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Citation style
  • apa
  • harvard1
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Language
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  • sv-SE
  • Other locale
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Output format
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