40 citations · 199 across the 8 of their papers we have counts for
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Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations
Yuri F. Zhukovskii, Dmitry Bocharov, Eugene A. Kotomin
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules or…
First principles calculations of oxygen adsorption on the UN (001) surface
Yuri F. Zhukovskii, Dmitry Bocharov, Eugene Kotomin +2
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air compone…
Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and subsurface vacancies
Dmitry Bocharov, Denis Gryaznov, Yuri F. Zhukovskii +1
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the correspo…
DFT calculations of point defects on UN(001) surface
Dmitry Bocharov, Denis Gryaznov, Yuri F. Zhukovskii +1
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both…