99 citations · 356 across the 8 of their papers we have counts for
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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,…
Ab initio modelling of UN grain boundary interfaces
Eugene A. Kotomin, Yuri F. Zhukovkii, Dmitry Bocharov +1
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and…
Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study
Denis Gryaznov, Mike W. Finnis, Robert Evarestov +1
La1-xSrxCo0.25Fe0.75O3-delta is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challe…