On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study

Atomic scale simulation techniques based on empirical potentials have been considered in the present work to get insight on the behaviour of single Xe atoms in the uranium dioxide matrix. In view of the high activation energies commonly observed for Xe migration, this work has focused on the so-call...

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Bibliographic Details
Published in:Journal of nuclear materials 2010-10, Vol.405 (3), p.252-260
Main Authors: Govers, K., Lemehov, S.E., Verwerft, M.
Format: Article
Language:English
Subjects:
Applied sciences
Controled nuclear fusion plants
Energy
Energy. Thermal use of fuels
Exact sciences and technology
Fission nuclear power plants
Fuels
Installations for energy generation and conversion: thermal and electrical energy
Nuclear fuels
Preparation and processing of nuclear fuels
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Summary:Atomic scale simulation techniques based on empirical potentials have been considered in the present work to get insight on the behaviour of single Xe atoms in the uranium dioxide matrix. In view of the high activation energies commonly observed for Xe migration, this work has focused on the so-called “static calculations” (i.e. energy minimization based calculation) of incorporation and migration energies of Xe in UO 2, using empirical interatomic potentials to describe atom interactions. A detailed study of these results enables to determine the solution and the migration properties of Xe in the different stoichiometry regimes, and can be applied as well for the in-pile behaviour of xenon.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2010.08.013