Physics – Condensed Matter – Materials Science
Scientific paper
2010-08-31
Physics
Condensed Matter
Materials Science
Scientific paper
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy of the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models, the scalar relativistic pseudopotentials and the method of projector augmented waves were used as implemented in the VASP computer code. The energies of O atom incorporation and solution within the defective UN substrates have been calculated and discussed. For different configurations of oxygen ions at vacancies within the UN(001) slab, the calculated density of states and electronic charge re-distribution was analyzed. Considerable energetic preference of O atom incorporation into the N-vacancy as compared to U-vacancy indicates that the observed oxidation of UN is determined mainly by the interaction of oxygen atoms with the surface and sub-surface N vacancies resulting in their capture by the latter and formation of O-U bonds with the nearest uranium atoms. The role of oxynitrides is also considered.
Bocharov Dmitry
Gryaznov Denis
Kotomin Eugene A.
Zhukovskii Yuri F.
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