First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium

While metallic fuels have a long history of reactor use, their fundamental physical and thermodynamic properties are not well understood. Many metallic nuclear fuels are body-centered cubic alloys of uranium that swell under fission conditions, creating fission product gases such as helium, xenon and krypton. In this paper, helium, xenon, and krypton point defects are investigated in the α and γ phases of metallic uranium using first principles calculations. A density functional theory (DFT) framework is utilized with projector augmented-wave (PAW) pseudopotentials. Formation and incorporation energies of He, Xe, and Kr are calculated at various defect positions for the prediction of fission gas behavior in uranium. In most cases, defect energies follow a size effect, with helium incorporation and formation energies being the smallest. The most likely position for the larger Xe and Kr atoms in uranium is the substitutional site. Helium atoms are likely to be found in a wide variety of defect positions due to the comparable formation energies of all defect configurations analyzed. This is the first detailed study of the stability and incorporation of fission gases in uranium.