Special quasirandom structures for gadolinia-doped ceria and related materials

Handle URI:
http://hdl.handle.net/10754/562015
Title:
Special quasirandom structures for gadolinia-doped ceria and related materials
Authors:
Wang, Hao; Chroneos, Alexander I.; Jiang, Chao; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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. © 2012 the Owner Societies.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry
Journal:
Physical Chemistry Chemical Physics
Issue Date:
2012
DOI:
10.1039/c2cp41202k
Type:
Article
ISSN:
14639076
Sponsors:
CJ acknowledges support by the National Natural Science Foundation of China (Grants No. 50901091 and 51071180).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Haoen
dc.contributor.authorChroneos, Alexander I.en
dc.contributor.authorJiang, Chaoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:42:52Zen
dc.date.available2015-08-03T09:42:52Zen
dc.date.issued2012en
dc.identifier.issn14639076en
dc.identifier.doi10.1039/c2cp41202ken
dc.identifier.urihttp://hdl.handle.net/10754/562015en
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.en
dc.description.sponsorshipCJ acknowledges support by the National Natural Science Foundation of China (Grants No. 50901091 and 51071180).en
dc.publisherRoyal Society of Chemistryen
dc.titleSpecial quasirandom structures for gadolinia-doped ceria and related materialsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Chemistry Chemical Physicsen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2BP, United Kingdomen
dc.contributor.institutionState Key Laboratory of Powder Metallurgy, Central South University, Changsha Hunan 410083, Chinaen
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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