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dc.contributor.authorWang, Hao
dc.contributor.authorChroneos, Alexander I.
dc.contributor.authorJiang, Chao
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:42:52Z
dc.date.available2015-08-03T09:42:52Z
dc.date.issued2012
dc.identifier.issn14639076
dc.identifier.pmid22828722
dc.identifier.doi10.1039/c2cp41202k
dc.identifier.urihttp://hdl.handle.net/10754/562015
dc.description.abstractGadolinia 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. © 2012 the Owner Societies.
dc.description.sponsorshipCJ acknowledges support by the National Natural Science Foundation of China (Grants No. 50901091 and 51071180).
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleSpecial quasirandom structures for gadolinia-doped ceria and related materials
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalPhysical Chemistry Chemical Physics
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2BP, United Kingdom
dc.contributor.institutionState Key Laboratory of Powder Metallurgy, Central South University, Changsha Hunan 410083, China
kaust.personWang, Hao
kaust.personSchwingenschlögl, Udo


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