Theoretical Investigation of Structural and Mechanical Changes of Urania Oxidized to U3O8

Structural and mechanical changes of urania are investigated when oxidized to U3O8. The CASTEP ab-initio quantum mechanical program, employing density functional theory is used. The total energy technique is implemented to investigate changes in the lattice constants. The ab-initio calculations predict a 36% increase in the volume per uranium atom when transforming from UO2 to U3O8, which agrees very well with experimental data. The implication of this prediction on the linear expansion and fuel fragmentation is discussed. The calculated elastic constants of urania are in good agreement with experiment. The predicted mechanical properties of UO2 and U3O8 are compared.