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Special quasirandom structures for gadolinia-doped ceria and related materials

Wang, H.; Chroneos, Alexander; Jiang, C. and Schwingenschlögl , U. (2012). Special quasirandom structures for gadolinia-doped ceria and related materials. Physical Chemistry Chemical Physics, 14(33) pp. 11737–11742.

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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
ISSN: 1463-9076
Academic Unit/Department: Mathematics, Computing and Technology > Engineering & Innovation
Item ID: 35254
Depositing User: Alexander Chroneos
Date Deposited: 06 Nov 2012 10:10
Last Modified: 03 Jul 2013 08:49
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