Issue 33, 2012

Special quasirandom structures for gadolinia-doped ceria and related materials

Abstract

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.

Graphical abstract: Special quasirandom structures for gadolinia-doped ceria and related materials

Article information

Article type
Paper
Submitted
14 Apr 2012
Accepted
06 Jul 2012
First published
09 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 11737-11742

Special quasirandom structures for gadolinia-doped ceria and related materials

H. Wang, A. Chroneos, C. Jiang and U. Schwingenschlögl, Phys. Chem. Chem. Phys., 2012, 14, 11737 DOI: 10.1039/C2CP41202K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements