Thermal properties of materials from first principles
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
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.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1453
IdentifiersURN: urn:nbn:se:liu:diva-78755ISBN: 978-91-7519-884-2OAI: oai:DiVA.org:liu-78755DiVA: diva2:535576
2012-06-15, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 14:00 (English)
Nieminen, Risto, Professor
Simak, Sergey, Dr.Abrikosov, Igor, Professor
List of papers