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1 2012

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Xe and Kr bonding abilities in the single crystal oxygen vacancies of the uranium based fuel

Dąbrowski L., Szuta M.

Nukleonika

2012

Vol. 57, No. 1

95-100

The valence electron density distribution of krypton and xenon located in the oxygen vacancy and in its nearest neighbourhood was performed by application of the method “ab initio”. The results are presented on the graphs. The bonding energies of krypton and xenon in the uranium dioxide crystal lattice were calculated. It was found also that krypton and xenon cause a local increase of UO1.75Xe0.25 and UO1.75Kr0.25 unit cell and cause its deformation what is presented in tables. The force constants of krypton and xenon were also assigned what gives evidence about the strong bond of krypton and xenon with the UO1.75Xe0.25 and UO1.75Kr0.25 single crystal lattice. Obtained results are compared with the analogical studies of He atom incorporation into UO2 single crystal lattice.