36 citations · 129 across the 6 of their papers we have counts for
6 papers
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
D. Bocharov, D. Gryaznov, Yu. F. Zhukovskii +1
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,…
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…
Quantum chemistry studies of the O K-edge X-ray absorption in WO3 and AWO3
Dmitry Bocharov, Alexei Kuzmin, Juris Purans +1
In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three…
First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study
Vitaly Alexandrov, Sergei Piskunov, Yuri F. Zhukovskii +2
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study th…
Helium Behavior in Oxide Nuclear Fuels: First Principles Modeling
D. Gryaznov, S. Rashkeev, E. A. Kotomin +2
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is…