Wang, H.; Chroneos, Alexander; Jiang, C. and Schwingenschlögl , U.
PDF (Version of Record)
- Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (2073Kb) | Preview
|DOI (Digital Object Identifier) Link:||http://doi.org/10.1039/c2cp41202k|
|Google Scholar:||Look up in Google Scholar|
Gadolinia doped ceria in its doped or strained form is considered to be an electrolyte for solid oxide fuel cell applications. The simulation of the defect processes in these materials is complicated by the random distribution of the constituent atoms. We propose the use of the special quasirandom structure (SQS) approach as a computationally efficient way to describe the random nature of the local cation environment and the distribution of the oxygen vacancies. We have generated two 96-atom SQS cells describing 9% and 12% gadolinia doped ceria. These SQS cells are transferable and can be used to model related materials such as yttria stabilized zirconia. To demonstrate the applicability of the method we use density functional theory to investigate the influence of the local environment around a Y dopant in Y-codoped gadolinia doped ceria. It is energetically favourable if Y is not close to Gd or an oxygen vacancy. Moreover, Y-O bonds are found to be weaker than Gd-O bonds so that the conductivity of O ions is improved.
|Item Type:||Journal Article|
|Copyright Holders:||2012 Royal Society Chemistry|
|Academic Unit/Department:||Faculty of Science, Technology, Engineering and Mathematics (STEM) > Engineering and Innovation
Faculty of Science, Technology, Engineering and Mathematics (STEM)
|Depositing User:||Alexander Chroneos|
|Date Deposited:||06 Nov 2012 10:10|
|Last Modified:||02 Aug 2016 19:49|
|Share this page:|
Download history for this item
These details should be considered as only a guide to the number of downloads performed manually. Algorithmic methods have been applied in an attempt to remove automated downloads from the displayed statistics but no guarantee can be made as to the accuracy of the figures.