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The results of DFT supercell calculations of oxygen behavior upon the UN(001) and (110) surfaces as well as at the tilt grain boundary are presented.Oxygen adsorption, migration, incorporation into the surface N vacancies on(001) and (110) surfaces have been modeled using 2D slabs of differentthicknesses and supercell sizes. The temperature dependences of the N vacancyformation energies and oxygen incorporation energies are calculated. Wedemonstrate that O atoms easily penetrate into UN surfaces and grain boundariescontaining N vacancies, due to negative incorporation energies and a smallenergy barrier. The Gibbs free energies of N vacancy formation and O atomincorporation therein at the two densely-packed surfaces and tilt grainboundaries are compared. It has been also shown that the adsorbed oxygen atomsare highly mobile which, combined with easy incorporation into surface Nvacancies, explains efficient (but unwanted) oxidation of UN surfaces. Theatomistic mechanism of UN oxidation via possible formation of oxynitrides isdiscussed.

Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride