Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models


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The aim of this paper is to describe the recent progress in using atomistic simulation techniques to develop simulation models of ceria nanotubes and to model oxygen ion transport at ceria surfaces. The basis of these atomistic techniques is to use the Born Model of Solids where parameterized analytical equations are employed to describe the interactions between atoms. Once these interatomic forces are specified energy minimization and molecular dynamics techniques can be applied to the models.



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P. Martin et al., "Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models", Advances in Science and Technology, Vol. 46, pp. 48-53, 2006

Online since:

October 2006




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