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Temperature dependent effective potential method for accurate free energy calculation of solids
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
(English)Manuscript (preprint) (Other academic)
Abstract [en]

We have developed a thorough and accurate method of determining anharmonic free energies. The technique is based in ab initio molecular dynamics and map a model Hamiltonian to the fully anharmonic system. We can accurately deal with low-symmetry systems, such as random alloys. The formalism and the numerics are described in great detail. A number of practical examples are given, and favourable results are presented, both with respect to experiment and established techniques.

National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-78753OAI: oai:DiVA.org:liu-78753DiVA: diva2:535558
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, OlleSteneteg, PeterAbrikosov, IgorSimak, Sergey

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