By means of an ab initio plane wave pseudopotential method, the behavior of helium in UO2, PuO2, AmO2and (Am0.5Pu0.5)O2and of xenon in UO2is studied. We first show that a pseudopotential approach in the generalized gradient approximation (GGA) can satisfactorily describe the cohesive properties of these actinide dioxides. We then calculate the formation energies of point defects (vacancies and interstitials), as well as the incorporation and solution energies of helium in UO2, PuO2, AmO2and (Am0.5Pu0.5)O2, and of xenon in UO2. The results are discussed according to the incorporation site of the gas atom in the fluorite lattice and according to the dioxide stoichiometry. © 2006 Elsevier B.V. All rights reserved.
Mendeley saves you time finding and organizing research
Choose a citation style from the tabs below