First Principles Calculations of Oxygen Adsorption on the UN(001) Surface

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Surface Science, 603(1):50-53

DOI:https://doi.org/10.1016/j.susc.2008.10.019· OSTI ID:1010481

Zhukovskii, Yuri F; Bocharov, Dmitry; Kotomin, Eugene Alexej; Evarestov, Robert; Bandura, A V

Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. In this study we focus on reactivity of the energetically most stable (001) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(001) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1010481
• Journal Information: Surface Science, 603(1):50-53, Vol. 603, Issue 1; ISSN 0039-6028
• Country of Publication: United States
• Language: English

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
ADSORPTION
AIR
ATOMS
CALCULATION METHODS
FABRICATION
IMPURITIES
MORPHOLOGY
NUCLEAR FUELS
OXIDATION
OXYGEN
SUBSTRATES
URANIUM NITRIDES
Environmental Molecular Sciences Laboratory