First Prinnciples Calculations of Oxygen Adsorption of the UN (001) Surface
Fabrication, handling and disposal of nuclear inel mcittrials rttluirc- comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain ransiderablc 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 orbitais.
ZHUKOVSKII Y.;
BOCHAROV D.;
KOTOMIN E. A.;
EVARESTOV R. A.;
BANDURA A. V.;
2010-01-20
ELSEVIER SCIENCE BV
JRC56740
0039-6028,
http://www.sciencedirect.com/science/article/pii/S0039602808007188,
https://publications.jrc.ec.europa.eu/repository/handle/JRC56740,
10.1016/j.susc.2008.10.019,
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