Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Mikhail Yu. Lavrentiev"'
The influence of molecular vibrations on the low-lying electronic levels of short oligomers of poly(para-phenylene) is studied. Within an interacting molecular orbital basis, the complete electron-phonon Hamiltonian is diagonalized numerically. Energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f47a84634ff09287fb047a69388c01f
https://ora.ox.ac.uk/objects/uuid:185d43f4-e71a-4652-855e-eadfbec0cd79
https://ora.ox.ac.uk/objects/uuid:185d43f4-e71a-4652-855e-eadfbec0cd79
Publikováno v:
Solid State Phenomena. :1002-1007
Magnetic Cluster Expansion method is applied to the investigation of magnetic properties of Fe-Cr alloys treated as a function of Cr content, the spatial distribution of Cr atoms, and temperature. Random Fe-Cr alloys and Cr clusters formed in concent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd04d81c4cb16d5e857ccafd659514e3
https://doi.org/10.4028/www.scientific.net/ssp.172-174.1002
https://doi.org/10.4028/www.scientific.net/ssp.172-174.1002
Publikováno v:
Journal of Computer-Aided Materials Design. 14:203-209
Iron-chromium alloys are characterised by a complex phase diagram, the small negative heat of formation at low Cr concentrations in bcc α-structure of Fe and by the inversion of short-range order parameter. We present Monte Carlo simulations of Fe-C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::deb0ac32f451290254f4dc8c32c55c8d
https://doi.org/10.1007/s10820-007-9069-6
https://doi.org/10.1007/s10820-007-9069-6
Publikováno v:
Materials Chemistry and Physics. 105:179-184
Exchange Monte Carlo calculations in the semi-grand canonical ensemble are used to determine the mixing properties of AlN with GaN and InN in both the wurtzite and zinc blende structures. For In x Al 1− x N solid solutions the difference in structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9afbe7500c2f2e70f34295166e9100fc
https://doi.org/10.1016/j.matchemphys.2007.04.024
https://doi.org/10.1016/j.matchemphys.2007.04.024
Autor:
Romain Charles Joseph René Soulairol, Duc Nguyen-Manh, Chu-Chun Fu, Mikhail Yu. Lavrentiev, Sergei L. Dudarev
Publikováno v:
Physical Review B
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2015, 91 (9), ⟨10.1103/PhysRevB.91.094430⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (9), ⟨10.1103/PhysRevB.91.094430⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2015, 91 (9), ⟨10.1103/PhysRevB.91.094430⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (9), ⟨10.1103/PhysRevB.91.094430⟩
International audience; Low-energy magnetic states and finite-temperature properties of Cr nanoclusters in bulk bcc Fe and Fe nanoclusters in bulk Cr are investigated using density functional theory (DFT) and the Heisenberg-Landau Hamiltonian based m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed823acc4b6cd5d6b66b1868ea0b28b1
https://doi.org/10.1103/physrevb.91.094430
https://doi.org/10.1103/physrevb.91.094430
Publikováno v:
Physical Review B
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE). Energies, m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a72bddbc3af2ce760b10bf93b65ffcf
Publikováno v:
Phys. Chem. Chem. Phys.. 7:1127-1135
Local minima configurational averaging (CA) and Monte Carlo (MC) simulations are used to examine in detail the variation of thermodynamic and structural properties of binary oxide solid solutions with the volume mismatch between the end members. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::672a236f3a0fd61c1e2c494c644a0f12
https://doi.org/10.1039/b415340e
https://doi.org/10.1039/b415340e
Publikováno v:
Journal of Physics: Condensed Matter. 16:L187-L192
We use temperature-accelerated dynamics to show the importance of exchange mechanisms in surface diffusion and growth of simple oxides. Such mechanisms can dominate transport processes both on terraces and steps for both homoepitaxial and heteroepita
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c548bab0669b28e188d855cb4305b5de
https://doi.org/10.1088/0953-8984/16/13/l03
https://doi.org/10.1088/0953-8984/16/13/l03
Autor:
Jon D Blundy, Neil L. Allan, Zhimei Du, John A. Purton, Mikhail Yu. Lavrentiev, Wim van Westrenen
Publikováno v:
Physics of the Earth and Planetary Interiors. 139:93-111
We discuss recent advances in computational approaches to trace-element incorporation in minerals and melts. It is crucial to take explicit account of the local structural environment of each ion in the solid and the change in this environment follow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbc62f0b67efb0dc5626c20d20d815b9
https://doi.org/10.1016/s0031-9201(03)00147-x
https://doi.org/10.1016/s0031-9201(03)00147-x