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-called “static calculations” (i.e. energy minimization based calculation) of incorporation and migration energies of Xe in UO2, 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.