Impact of doping on the ionic conductivity of ceria: A comprehensive model
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2013-06-13
Print Publication Date2013-06-14
Permanent link to this recordhttp://hdl.handle.net/10754/315805
MetadataShow full item record
AbstractDoped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.
CitationWang H, Chroneos A, Schwingenschlögl U (2013) Impact of doping on the ionic conductivity of ceria: A comprehensive model. The Journal of Chemical Physics 138: 224705. doi:10.1063/1.4809986.
JournalThe Journal of Chemical Physics
- Special quasirandom structures for gadolinia-doped ceria and related materials.
- Authors: Wang H, Chroneos A, Jiang C, Schwingenschlögl U
- Issue date: 2012 Sep 7
- First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations.
- Authors: Nakayama M, Martin M
- Issue date: 2009 May 7
- A density functional study of defect migration in gadolinium doped ceria.
- Authors: Dholabhai PP, Adams JB, Crozier P, Sharma R
- Issue date: 2010 Jul 28
- Optimization of ionic conductivity in doped ceria.
- Authors: Andersson DA, Simak SI, Skorodumova NV, Abrikosov IA, Johansson B
- Issue date: 2006 Mar 7
- A first-principles study on defect association and oxygen ion migration of Sm3+ and Gd3+ co-doped ceria.
- Authors: Alaydrus M, Sakaue M, Aspera SM, Wungu TD, Linh TP, Kasai H, Ishihara T, Mohri T
- Issue date: 2013 Jun 5