Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models |
| Journal |
Advances in Science and Technology (Volume 46) |
| Volume |
Mass and Charge Transport in Inorganic Materials III |
| Edited by |
P. VINCENZINI and V. BUSCAGLIA |
| Pages |
48-53 |
| DOI |
10.4028/www.scientific.net/AST.46.48 |
| Online since |
October, 2006 |
| Authors |
P. Martin,
S. C. Parker,
D.C. Sayle,
G.W. Watson
|
| Keywords |
Ceria, Inorganic Nanotube, Oxygen Migration |
| Abstract |
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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