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pro vyhledávání: '"Dmitry Bocharov"'
Autor:
Matthias Martin, Melanie Chollet, Juris Purans, Dmitry Bocharov, Alexei Kuzmin, Daniel Grolimund, Eugene A. Kotomin, Johannes Bertsch, Matthias Krack
Publikováno v:
Progress in Nuclear Energy
This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb5b5670074d7ae1feddfa4932b3a15d
https://dspace.lu.lv/dspace/handle/7/52410
https://dspace.lu.lv/dspace/handle/7/52410
Publikováno v:
Journal of Nuclear Materials. 393:504-507
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneo
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 stability. Therefore, it is necessary to understand the mechanism of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12e1fb202fd037cd1b6cf0768dc74412
http://arxiv.org/abs/1211.5693
http://arxiv.org/abs/1211.5693
Uranium mononitride (UN) is an advanced material for the non-oxide nuclear fuel considered as a promising candidate for the use in Generation-IV fast nuclear reactors to be in operation in the next 20-30 years [1, 2]. UN reveals several advantages ov
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd67f09e9c90d9458f27c20c15e523e7
https://doi.org/10.5772/34144
https://doi.org/10.5772/34144
The density functional theory is used in a study of point defects on both UN(001) surface and sub-surface layers. We compare the results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with a full geomet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b95136b84068e759a1903dc8877c8785
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 corresponding slab models both the relativistic pseudopotentials and the metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::278566db1107fa967297acb395fd1446