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

Journal Article · Fri Jun 01 04:00:00 EDT 2012 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2011.08.014· OSTI ID:1046059

Beeler, B; Good, B; Rashkeev, S; Baskes, M; Okuniewski, M

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 a and ? 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.

• Research Organization: Idaho National Laboratory (INL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC07-05ID14517
• OSTI ID: 1046059
• Report Number(s): INL/JOU-12-26581
• Journal Information: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: 1-3 Vol. 425; ISSN 0022-3115; ISSN JNUMAM
• Country of Publication: United States
• Language: English

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
99 GENERAL AND MISCELLANEOUS
DENSITY FUNCTIONAL METHOD
FISSION PRODUCTS
HELIUM
KRYPTON
NUCLEAR FUELS
PHYSICAL PROPERTIES
POINT DEFECTS
STABILITY
THERMODYNAMIC PROPERTIES
URANIUM
URANIUM 228
XENON
uranium