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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
}
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Analysis of optical and magnetooptical spectra of Fe5Si3 and Fe3Si magnetic silicides using spectral magnetoellipsometry / S. A. Lyashchenko [et al.] // J. Exp. Theor. Phys. - 2015. - Vol. 120, Is. 5. - P. 886-893, DOI 10.1134/S1063776115050155. - Cited References:31. - This study was financially supported by the Ministry of Education and Science of the Russian Federation (state assignment no. 16.663.2014K, agreement no. 14.604.21.0002 (RFMEFI60414X0002), and contract no. 02.G25.31.0043), the Program is Support of Leading Scientific Schools (project no. NSh-2886.2014.2), and the Russian Foundation for Basic Research (project nos. 13-02-01265 and 14-02-31309). . - ISSN 1063. - ISSN 1090-6509. -

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   AUGMENTED-WAVE METHOD
   FILMS
   ELLIPSOMETRY
Аннотация: The optical, magnetooptical, and magnetic properties of polycrystalline (Fe5Si3/SiO2/Si(100)) and epitaxial Fe3Si/Si(111) films are investigated by spectral magnetoellipsometry. The dispersion of the complex refractive index of Fe5Si3 is measured using multiangle spectral ellipsometry in the range of 250–1000 nm. The dispersion of complex Voigt magnetooptical parameters Q is determined for Fe5Si3 and Fe3Si in the range of 1.6–4.9 eV. The spectral dependence of magnetic circular dichroism for both silicides has revealed a series of resonance peaks. The energies of the detected peaks correspond to interband electron transitions for spin-polarized densities of electron states (DOS) calculated from first principles for bulk Fe5Si3 and Fe3Si crystals.

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Публикация на русском языке Исследование оптических и магнитооптических спектров магнитных силицидов Fe5Si3 и Fe3Si методом спектральной магнитоэллипсометрии [Текст] / С. А. Лященко [и др.] // Журн. эксперим. и теор. физ. : Наука, 2015. - Т. 147 Вып. 5. - С. 1023–1031

Держатели документа:
Reshetnikov Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Rzhanov Inst Semicond Phys, Siberian Branch, Novosibirsk 630090, Russia.
Russian Acad Sci, Inst Automat & Control Proc, Far East Branch, Vladivostok 690041, Russia.
Far Eastern State Transport Univ, Khabarovsk 680021, Russia.

Доп.точки доступа:
Lyashchenko, S. A.; Лященко, Сергей Александрович; Popov, Z. I.; Попов, Захар Иванович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Popov, E. A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shamirzaev, T. S.; Latyshev, A. V.; Saranin, A. A.; Ministry of Education and Science of the Russian Federation [16.663.2014K, 14.604.21.0002 (RFMEFI60414X0002), 02.G25.31.0043]; Russian Foundation for Basic Research [13-02-01265, 14-02-31309]
}
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    Chepkasov, I. V.
    Analysis of thermal effects on copper nanoparticles synthesized from the gas phase / I. V. Chepkasov, Z. I. Popov // IOP Conf. Ser.: Mater. Sci. Eng. - 2015. - Vol. 81. - Ст. 012033, DOI 10.1088/1757-899X/81/1/012033. - Cited References:14
Рубрики:
DEVICES
   FILMS
Аннотация: Molecular dynamics method using the tight-binding potential to carry out simulation of ultrafast heating of the synthesized particles from the gas phase to a temperature T= 600K and T= 900K, at which the particles were kept about 10 ns. As a result of the simulation revealed that the method of ultrafast heating the particles to high temperatures virtually eliminates the possibility of a clusters of defective education, but as a result of the heat treatment, the some of investigated particles can disconnect (burst) into smaller clusters.

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Доп.точки доступа:
Popov, Z. I.; Попов, Захар Иванович; International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials (Nov 03-08, 2014 ; Tomsk, Russia); International scientific conference on radiation-thermal effects and processes in inorganic materials(2015)
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DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures / A. S. Fedorov [et al.] // Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P. 2549-2552, DOI 10.1002/pssb.201200105. - Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations. . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   DEFECTS
   STATE
   MONOLAYER
   POINTS
Кл.слова (ненормированные):
boron nitride -- carbon silicide -- elastic properties -- graphene -- magnetic properties -- vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Fedorov, D. A.] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Serjantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Serjantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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Enhanced electron coherence in atomically thin Nb3SiTe6 / J. Hu [et al.] // Nat. Phys. - 2015. - Vol. 11, Is. 6. - P. 471-476, DOI 10.1038/NPHYS3321. - Cited References:38. - The authors are grateful to J. DiTusa for informative discussions. The work at Tulane is supported by the US National Science Foundation under grant DMR-1205469 and the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. P.W.A. and T.J.L. acknowledge the support of the US Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-FG02-07ER46420. L.Y.A. and P.B.S. acknowledge the support of the Russian Science Foundation (project #14-12-01217) and are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and 'Lomonosov' Research Computing Center for the opportunity of using a cluster computer for the quantum-chemical calculations. P.B.S. acknowledges a Grant of the President of the Russian Federation for government support of young PhD scientists MK-6218.2015.2 (project ID 14.Z56.15.6218-MK). Z.I.P. acknowledges the support of the Leading Science School program (No NSh-2886.2014.2). D.N. and H.J. acknowledge support through the US Department of Energy, Office of Science, Basic Energy Sciences award DE-FG02-06ER46337. The work at UNO is supported by the US National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. . - ISSN 1745. - ISSN 1745-2481. -

РУБ Physics, Multidisciplinary
Рубрики:
PHONON SCATTERING RATES
WEAK-LOCALIZATION
METAL-FILMS
Аннотация: It is now well established that many of the technologically important properties of two-dimensional (2D) materials, such as the extremely high carrier mobility in graphene(1) and the large direct band gaps in MoS2 monolayers(2), arise from quantum confinement. However, the influence of reduced dimensions on electron-phonon (e-ph) coupling and its attendant dephasing effects in such systems has remained unclear. Although phonon confinement(3-7) is expected to produce a suppression of e-ph interactions in 2D systems with rigid boundary conditions(6,7), experimental verification of this has remained elusive(8). Here, we show that the e-ph interaction is, indeed, modified by a phonon dimensionality crossover in layered Nb3SiTe6 atomic crystals. When the thickness of the Nb3SiTe6 crystals is reduced below a few unit cells, we observe an unexpected enhancement of the weak-antilocalization signature in magnetotransport. This finding strongly supports the theoretically predicted suppression of e-ph interactions caused by quantum confinement of phonons.

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Держатели документа:
Tulane Univ, Dept Phys & Engn Phys, New Orleans, LA 70118 USA
Tulane Univ, Coordinated Instrument Facil, New Orleans, LA 70118 USA
Technol Inst Superhard & Novel Carbon Mat, Moscow 142190, Russia
Moscow Inst Phys & Technol, Moscow 141700, Russia
Emanuel Inst Biochem Phys, Moscow 119334, Russia
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Natl Univ Sci & Technol MISiS, Moscow 119049, Russia
Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA
Univ New Orleans, Adv Mat Res Inst, New Orleans, LA 70148 USA
Univ New Orleans, Dept Phys, New Orleans, LA 70148 USA
Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

Доп.точки доступа:
Hu, J.; Liu, X.; Yue, C. L.; Liu, J. Y.; Zhu, H. W.; He, J. B.; Wei, J.; Mao, Z. Q.; Antipina, L. Yu.; Popov, Z. I.; Попов, Захар Иванович; Sorokin, P.B.; Liu, T.J.; Adams, P.W.; Radmanesh, S. M. A.; Spinu, L.; Ji, H.; Natelson, D.; US National Science Foundation [DMR-1205469]; NSF EPSCoR Cooperative Agreement [EPS-1003897]; Louisiana Board of Regents; US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46420]; Russian Science Foundation [14-12-01217]; Russian Federation [MK-6218.2015.2, 14.Z56.15.6218-MK]; Leading Science School program [NSh-2886.2014.2]; US Department of Energy, Office of Science, Basic Energy Sciences award [DE-FG02-06ER46337]; US National Science Foundation under the NSF EPSCoR Cooperative Agreement [EPS-1003897]
}
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First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures / K. D. Litasov [et al.] // Russ. Geol. Geophys. - 2015. - Vol. 56, Is. 1-2. - P. 164-171, DOI 10.1016/j.rgg.2015.01.010. - Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2). . - ISSN 1068. - ISSN 1878-030X. -

РУБ Geosciences, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   Fe-C SYSTEM
   AB-INITIO
   OF-STATE
   CARBON
   MANTLE
Кл.слова (ненормированные):
iron carbide -- Earth's core -- first-principles calculations -- density -- bulk -- modulus -- magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at <=500 GPa is carried out. Energetically stable phases and the pressures of magnetic transitions at 0 K are determined. The parameters of magnetic transitions for Fe7C3 and Fe3C are consistent with those determined in the previous papers. The phase transition from Pnnm to Pnma in Fe2C at 28 GPa is estimated. At > 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.

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Публикация на русском языке Первопринципные расчеты уравнений состояния и относительной стабильности карбидов железа при давлениях ядра земли [Текст] / К. Д. Литасов [и др.] // Геол. и геофиз. - Новосибирск : Изд-во СО РАН, 2015. - Т. 56 № 1-2. - С. 214-223

Держатели документа:
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Litasov, K. D.; Popov, Z. I.; Попов, Захар Иванович; Gavryushkin, P. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; Russian Science Foundation [14-17-00601]; Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032]; Leading Science School program [NSh-2886.2014.2]
}
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Hydrogenation of the Nanopowders That Form in a Carbon-Helium Plasma Stream during the Introduction of Ni and Mg / G. N. Churilov [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 113, Is. 6. - P. 1057-1062, DOI 10.1134/S1063776111140135. - Cited References: 9. - This work was supported by the Russian Foundation for Basic Research, project no. 09-03-00383-a. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary

Кл.слова (ненормированные):
Carbon atoms -- Composite nanoparticles -- High temperature -- Hydrogen absorption -- Hydrogen atoms -- Island growth -- Magnesium hydride -- Magnesium surface -- Nano powders -- Nickel atoms -- Plasma streams -- Atoms -- Carbon -- Composite materials -- Density functional theory -- Electron beams -- Helium -- Hydrogen -- Hydrogenation -- Nanoparticles -- Nickel -- Scanning electron microscopy -- Thermogravimetric analysis -- X ray photoelectron spectroscopy -- Magnesium
Аннотация: Composite nanoparticles consisting of magnesium, nickel, and carbon atoms are studied both theoretically and experimentally. The calculations performed in terms of the density functional theory show that the jump frequency of hydrogen atoms in nickel-containing magnesium hydride increases substantially near impurity nickel atoms; as a result, the rate of hydrogen absorption by magnesium also increases. Nickel on the magnesium surface is shown to be absorbed via an island growth mechanism. Composite Mg-C, Ni-C, and Mg-Ni-C powders are produced by plasmachemical synthesis in a carbon-helium plasma stream. Hydrogen is introduced into a chamber during synthesis. It is found by X-ray photoelectron spectroscopy and thermogravimetric analysis that, among these three composites, only Mg-Ni-C contains magnesium fixed in the MgH2 compound. The process of such "ultrarapid" hydrogenation of magnesium, which occurs in the time of formation of composite nanoparticles, can be explained by the catalytic action of nickel, which is enhanced by a high temperature. Scanning electron microscopy micrographs demonstrate the dynamics of the dehydrogenation of Mg-Ni-C composite nanoparticles in heating by an electron beam.

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Держатели документа:
[Churilov, G. N.
Osipova, I. V.
Glushchenko, G. A.
Fedorov, A. S.
Popov, Z. I.
Cherepakhin, A. V.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Tomashevich, Ye. V.
Vereshchagin, S. N.
Zhizhaev, A. M.] Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
[Bulina, N. V.] Russian Acad Sci, Siberian Branch, Inst Solid State Chem & Mechanochem, Novosibirsk 630128, Russia
ИФ СО РАН
ИХХТ СО РАН
Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Krasnoyarsk, 660036, Russian Federation
Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, ul. K. Marksa 42, Krasnoyarsk, 660049, Russian Federation
Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences, ul. Kutateladze 18, Novosibirsk, 630128, Russian Federation

Доп.точки доступа:
Churilov, G. N.; Чурилов, Григорий Николаевич; Osipova, I. V.; Осипова, Ирина Владимировна; Tomashevich, Y. V.; Томашевич, Евгений Владимирович; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Bulina, N. V.; Булина, Наталья Васильевна; Vereshchagin, S. N.; Zhizhaev, A. M.; Cherepakhin, A. V.; Черепахин, Александр Владимирович
}
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Mikhaleva, N. S.
Theoretical investigation of NiI2 based bilayer heterostructures / N. S. Mikhaleva, M. A. Visotin, Z. I. Popov // Key Eng. Mater. - 2019. - Vol. 806 KEM. - P. 10-16, DOI 10.4028/www.scientific.net/KEM.806.10. - Cited References: 38. - N. S. M. acknowledges the financial support of the RFBR project No. 16-32-60003 mol_a_dk.
Кл.слова (ненормированные):
2D semiconductors -- Ab initio calculations -- Heterostructures -- NiI2 -- Transition metal dichalcogenides
Аннотация: The electronic structure of nickel iodide monolayer in NiI2/ScX2 (X = S, Se and Te) and NiI2/NiTe2 heterostructures was investigated by density functional theory (DFT). The spin-asymmetric semiconducting behavior of NiI2 monolayer in these interfaces was observed. The width of the band gap of the NiI2 monolayer practically does not change in heterostructures and remains at the level of 1.7 and 3.0 eV for minor and major spin channels, respectively. The NiI2 layer can be p-doped by stacking with ScX2 dichalcogenides. On the contrary, charge transfer (~0.01 |e| per f.u.) from NiTe2 leads to n-doping of NiI2. As a result, the Fermi level shifts up to the area of NiI2 conduction band with spin down carriers only, which gives prospects of using this material in spin filter applications. The electronic structure of NiI2/ScTe2 under isotropic deformation in the plane remains the same under tension and compression within 5%, except for a small change in the band gap in the composite layers of NiI2 within 25%. This allows one to conclude about the stability of the electronic properties under deformations, which gives possibility to use the heterostructures in flexible electronics devices. © 2019 Trans Tech Publications Ltd, Switzerland

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Держатели документа:
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
L.V. Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
National University of Science and Technology “MISiS”, Leninsky pr. 4, Moscow, 119049, Russian Federation

Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Popov, Z. I.; Попов, Захар Иванович; Asian School-Conference on Physics and Technology of Nanostructured Materials(4 ; 2018 ; Sept. ; 23-28 ; Vladivostok)
}
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Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene / A. S. Fedorov [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 5. - P. 820-824, DOI 10.1134/S1063776111040042. - Cited References: 35 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   GRAPHITE SURFACES
   DEFECTS
   IRRADIATION
   HYDROGEN
   POINTS
Кл.слова (ненормированные):
Ab initio -- Applied strain -- Density-functional methods -- Elastic properties -- Graphene sheets -- Linear dependence -- Potential barriers -- Transition state theories -- Young's Modulus -- Elasticity -- Graphene
Аннотация: The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Kuzubov, A. A.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Fedorov, D. A.
Anan'eva, Yu. E.
Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Siberian Branch, Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660028, Russian Federation

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Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Popov, Z. I.; Попов, Захар Иванович; Anan'eva, Y. E.; Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович
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10.

Molecular dynamical modelling of endohedral fullerenes formation in plasma / A. S. Fedorov [et al.] // IOP Conf. Ser.: Mater. Sci. Eng. - 2016. - Vol. 110, Is. 1, DOI 10.1088/1757-899X/110/1/012078
Аннотация: The initial stages of fullerene and endohedral metallofullerene (EMF) synthesis in carbon-helium plasma at 1500 K and 2500 K have been simulated with quantum chemical molecular dynamics (MD) based on density-functional tight-binding (DFTB). The cases of formation of large (>100 atoms) sp2-carbon clusters with scandium atoms inside were observed. These clusters are considered as precursors of fullerenes or EMFs, and thus it is shown that formation of EMFs can be explained within the framework of »shrinking hot giant« mechanism. Also, the dependence of formation rates on plasma parameters, including temperature, buffer gas and metal atoms concentrations, has been studied.

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kovaleva, E. A.; Lubkova, T. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Visotin, M. A.; Irle, S.; International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials(11 ; 31 Aug. - 10 Sept. 2015)
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