Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Dmitry Bocharov"'
Machine-learning potentials for materials, namely the moment tensor potentials (MTPs), were validated using experimental EXAFS spectra for the first time. The MTPs for four metals (bcc W and Mo, fcc Cu and Ni) were obtained by the active learning alg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7696f06dcd022f11f0aae7d9455d7e8e
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