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Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites / P. V. Avramov [et al.] // J. Appl. Phys. - 2012. - Vol. 112, Is. 11. - Ст. 114303. - P. , DOI 10.1063/1.4767134. - Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417. . - ISSN 0021-8979

РУБ Physics, Applied + Boron nitride + Electronic structure + Nanocomposites + Plates (structural components) + Spin polarization + Graphene
Рубрики:
HEXAGONAL BORON-NITRIDE
   TRILAYER GRAPHENE
   NI(111) SURFACE
   GRAPHITE
   APPROXIMATION
   SPINTRONICS
   DIFFRACTION
   SIMULATION
   SUBSTRATE
   CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Ohtomo, Manabu
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.
Kuzubov, A. A.
Eleseeva, Natalia S.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Sakai, Seiji; Ohtomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi; Eleseeva, N. S.; Елисеева, Наталья Сергеевна
}
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Ab initio LC-DFT study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.] // Chem. Phys. Lett. - 2011. - Vol. 508, Is. 1-3. - P. 86-89, DOI 10.1016/j.cplett.2011.04.016. - Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. . - ISSN 0009-2614

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
   NANORIBBONS
   PERFORMANCE
   FUNCTIONALS
   FULLERENE
   COBALT
   FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
}
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High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations / A. A. Kuzubov [et al.] // Phys. Rev. B. - 2012. - Vol. 85, Is. 19. - Ст. 195415, DOI 10.1103/PhysRevB.85.195415. - Cited References: 22. - We thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Russia), the Joint Supercomputer Center of the Russian Academy of Sciences, the supercomputer center of the Institute of Space and Information Technologies of the Siberian Federal University, and the supercomputer center of the Moscow State University (SKIF-MGU) for providing an opportunity to use their computers for performing all calculations. The work was supported by Russian Foundation for Basic Research Grant No. 12-02-00640-a and federal program Grant No. 1.3.2, "Scientific and pedagogical specialists in innovation Russia 2009-2013." . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
TRANSITION
   GRAPHITE
   POINTS
   CARBON
Аннотация: The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC3) crystal are investigated by the ab initio pseudopotential density-functionalmethod using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li2BC3 stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC3 structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.

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Держатели документа:
[Kuzubov, Alexander A.
Eliseeva, Natalya S.
Tomilin, Felix N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Fedorov, Aleksandr S.
Eliseeva, Natalya S.
Tomilin, Felix N.
Avramov, Pavel V.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.
}
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    Oxidation of Ag nanoparticles in aqueous media: Effect of particle size and capping / Y. L. Mikhlin [et al.] // Appl. Surf. Sci. - 2014. - Vol. 297. - P. 75-83, DOI 10.1016/j.apsusc.2014.01.081. - Cited References: 58. - This work was partially financially supported by the Ministry of Education and Science of RF (Grant 8580) and RFBR (12-03-31178). . - ISSN 0169-4332. - ISSN 1873-5584
   Перевод заглавия: Окисление наночастиц Ag в водной среде: Влияние размера частиц и оболочки.

РУБ Chemistry, Physical + Materials Science, Coatings & Films + Physics, Applied + Physics, Condensed Matter
Рубрики:
EX-SITU XPS
   POLYCRYSTALLINE SILVER ELECTRODES
   RAY PHOTOELECTRON-SPECTROSCOPY
   METAL NANOPARTICLES
   ELECTROCHEMICAL OXIDATION
   ABSORPTION SPECTROSCOPY
   PYROLYTIC-GRAPHITE
   OXYGEN-ADSORPTION
   TRANSFORMATIONS
   DISSOLUTION
Кл.слова (ненормированные):
Silver nanoparticles -- Oxidation -- Resistive switching effect -- X-ray photoelectron spectroscopy
Аннотация: Many applications and environmental impact of silver-bearing nanomaterials critically depend upon their specific reactivity, which is still poorly understood. Here, silver nanoparticles (Ag NPs) of about 3-5 nm and 10-12 nm in diameter, uncapped and capped with l-glucose or citrate, were prepared, characterized using UV-vis absorption spectroscopy, SAXS, TEM, and their (electro) chemical oxidation was examined in comparison with each other and bulk metal applying scanning tunneling microscopy and spectroscopy, cyclic voltammetry, and XPS. A resistive switching effect was found in the tunneling spectra measured in air at the smaller uncapped Ag NPs deposited on HOPG and was interpreted in terms of Ag transfer between the particle and the probe. The anodic oxidation of these Ag NPs in 1 M NaOH yielded 3D Ag2O, while only a layer of "primary"Ag(I) oxide emerged on larger uncapped nanoparticles during the potential sweep. The formation of AgO at higher potentials proceeded readily at the "primary"oxide but was retarded at the smaller NPs. The citrate- and glucose-capping substantially impeded the formation both of Ag2O and AgO. The findings highlighted, particularly, a non-trivial effect of particle size and transient mobilization of Ag species on the reactions of silver nanoparticles. (c) 2014 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Boreskov Inst Catalysis, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Mikhlin, Y. L.; Vishnyakova, E. A.; Romanchenko, A. S.; Saikova, S. V.; Сайкова, С. В.; Likhatski, M. N.; Larichev, Y. V.; Tuzikov, F. V.; Zaikovskii, V. I.; Zharkov, S. M.; Жарков, Сергей Михайлович
}
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The role of rocks saturated with metallic iron in the formation of ferric carbonate-silicate melts: experimental modeling under PT-conditions of lithospheric mantle / Y. V. Bataleva [et al.] // Russ. Geol. Geophys. - 2015. - Vol. 56, Is. 1-2. - P. 143-154, DOI 10.1016/j.rgg.2015.01.008. - Cited References:68. - This work was supported by Integration project 31 from the Siberian Branch of the Russian Academy of Sciences and by grant 12-05-00740 from the Russian Foundation for Basic Research. . - ISSN 1068. - ISSN 1878-030X. -

РУБ Geosciences, Multidisciplinary
Рубрики:
OXYGEN FUGACITY
   DIAMOND FORMATION
   OXIDATION-STATE
   EARTHS MANTLE
Кл.слова (ненормированные):
carbonate-silicate melt -- graphite -- CO2 fluid -- iron carbide -- garnet -- redox gradient -- high-pressure experiment
Аннотация: Experimental modeling of the processes of formation of ferric carbonate-silicate melts through the carbonate-oxide-metal interaction is performed in the (Mg,Ca)CO3-SiO2-Al2O3-Fe0 system at 6.3 and 7.5 GPa and within 1150-1650 °C, using a multianvil high-pressure apparatus of “split-sphere” type (BARS). Two parallel reactions run in the subsolidus region (1150-1450 °C): decarbonation, producing pyrope-almandine (Fe# = 0.40-0.75) and CO2 fluid, and redox interaction between carbonate and Fe0, resulting in the crystallization of iron carbide in assemblage with magnesiowustite (Fe# = 0.75-0.85). It is shown that the reduction of carbonate or CO2 fluid by iron carbide and parallel redox interaction of magnesiowustite with CO2 produce graphite in assemblage with Fe3 + -containing magnesiowustite. In the temperature range of 1450-1650 °C, generation of carbonate-silicate melts coexisting with pyrope-almandine, magnesiowustite, magnetite, ferrospinel, and graphite takes place. The composition of the produced melts is as follows: SiO2 - 10-15 wt.%, X(FeO + Fe2O3) = 36-43 wt.%, and Fe3+/XFe - 0.18-0.23. These Fe3 + -enriched carbonate-silicate melts/fluids are saturated with carbon and are the medium of graphite crystallization. Oxide and silicate phases (almandine, ferrospinel, and magnetite) coexisting with graphite are also characterized by high Fe3+/XFe values. It has been established that Fe3 + -enriched carbonate-silicate melts can result from the interaction of Fe0-containing rocks with carbonated rocks. In the reduced mantle (with the presence of iron carbides or oxides), melts of this composition can be the source of carbon and the medium of graphite crystallization at once. After separation and ascent, these ferric carbonate-silicate melts can favor oxidizing metasomatism in the lithospheric mantle.

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Публикация на русском языке Роль пород, содержащих самородное железо, в образовании железистых карбонатно-силикатных расплавов: экспериментальное моделирование при P-T-параметрах литосферной мантии [Текст] / Ю. В. Баталева [и др.] // Геол. и геофиз. - Новосибирск : Изд-во СО РАН, 2015. - Т. 56 № 1-2. - С. 188-203

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

Доп.точки доступа:
Bataleva, Yu. V.; Palyanov, Yu. N.; Sokol, A. G.; Borzdov, Yu. M.; Bayukov, O. A.; Баюков, Олег Артемьевич; Siberian Branch of the Russian Academy of Sciences [31]; Russian Foundation for Basic Research [12-05-00740]
}
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Wüstite stability in the presence of a CO2-fluid and a carbonate-silicate melt: Implications for the graphite/diamond formation and generation of Fe-rich mantle metasomatic agents / Y. V. Bataleva [et al.] // Lithos. - 2016. - Vol. 244. - P. 20-29, DOI 10.1016/j.lithos.2015.12.001. - Cited References: 68. - This work was supported by the Russian Science Foundation under grant no. 14-27-00054. The authors thank A. Moskalev for his assistance in the work preparation, A. Khokhryakov for useful suggestions throughout the study, and S. Ovchinnikov for his assistance in implementation of Mössbauer spectroscopy measurements. The authors thank editor M. Scambelluri, and two anonymous reviewers for their useful comments, which helped to profoundly improve the manuscript. . - ISSN 0024-4937

РУБ Geochemistry & Geophysics + Mineralogy
Рубрики:
EARTHS LOWER MANTLE
   FERRIC IRON CONTENT
   DIAMOND FORMATION
   MINERAL INCLUSIONS
   NATURAL DIAMOND
   OXIDATION-STATE
   DEEP MANTLECRUST
   LITHOSPHERIC MANTLE
   OXYGEN FUGACITY
   OCEANIC-CRUST
Кл.слова (ненормированные):
Wustite -- CO2-fluid -- Carbonate-silicate melt -- Decarbonation -- Graphite formation -- HPHT experiment
Аннотация: Experimental simulation of the interaction of wüstite with a CO2-rich fluid and a carbonate-silicate melt was performed using a multianvil high-pressure split-sphere apparatus in the FeO-MgO-CaO-SiO2-Al2O3-CO2 system at a pressure of 6.3GPa and temperatures in the range of 1150°C-1650°C and with run time of 20h. At relatively low temperatures, decarbonation reactions occur in the system to form iron-rich garnet (Alm75Prp17Grs8), magnesiowüstite (Mg#≤0.13), and CO2-rich fluid. Under these conditions, magnesiowüstite was found to be capable of partial reducing CO2 to C0 that leads to the formation of Fe3+-bearing magnesiowüstite, crystallization of magnetite and metastable graphite, and initial growth of diamond seeds. At T≥1450°C, an iron-rich carbonate-silicate melt (FeO~56wt.%, SiO2~12wt.%) forms in the system. Interaction between (Fe,Mg)O, SiO2, fluid and melt leads to oxidation of magnesiowüstite and crystallization of fayalite-magnetite spinel solid solution (1450°C) as well as to complete dissolution of magnesiowüstite in the carbonate-silicate melt (1550°C-1650°C). In the presence of both carbonate-silicate melt and CO2-rich fluid, dissolution (oxidation) of diamond and metastable graphite was found to occur. The study results demonstrate that under pressures of the lithospheric mantle in the presence of a CO2-rich fluid, wüstite/magnesiowüstite is stable only at relatively low temperatures when it is in the absolute excess relative to CO2-rich fluid. In this case, the redox reactions, which produce metastable graphite and diamond with concomitant partial oxidation of wüstite to magnetite, occur. Wüstite is unstable under high concentrations of a CO2-rich fluid as well as in the presence of a carbonate-silicate melt: it is either completely oxidized or dissolves in the melt or fluid phase, leading to the formation of Fe2+- and Fe3+-enriched carbonate-silicate melts, which are potential metasomatic agents in the lithospheric mantle. © 2015 Elsevier B.V.

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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Koptyug ave 3, Novosibirsk, Russian Federation
Novosibirsk State University, Pirogova str 2, Novosibirsk, Russian Federation
Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Bataleva, Yu. V.; Palyanov, Y .N.; Sokol, A. G.; Borzdov, Y. M.; Bayukov, O. A.; Баюков, Олег Артемьевич
}
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Conditions for diamond and graphite formation from iron carbide at the P-T parameters of lithospheric mantle / Y. V. Bataleva [et al.] // Russ. Geol. Geophys. - 2016. - Vol. 57, Is. 1 : Tectonics, geodynamics, and petrology of earth’s lithosphere and mantle (to the 80th birthday of Academician Nikolai Leontievich Dobretsov). - P. 176-189, DOI 10.1016/j.rgg.2016.01.012. - Cited References:55. - This work was supported by the Russian Science Foundation under Grant No. 14-27-00054. . - ISSN 1068-7971. - ISSN 1878-030X

РУБ Geosciences, Multidisciplinary
Рубрики:
DEEP CARBON-CYCLE
   EARTHS MANTLE
   MINERAL INCLUSIONS
   HIGH-PRESSURE
   KOKCHETAV MASSI
   SUBDUCTION ZONES
   REDOX BUDGET
   FERRIC IRON
   MOSSBAUER
   METAL
Кл.слова (ненормированные):
iron carbide -- wusite -- graphite -- diamond -- oxides -- olivine -- subduction -- redox interaction -- lithospheric mantle -- high-pressure experiment
Аннотация: To estimate conditions for the stability of iron carbide under oxidation conditions and to assess the possibility of formation of elemental carbon by interaction between iron carbide and oxides, experimental modeling of redox interaction in the systems Fe3C-Fe2O3 and Fe3C-Fe2O3-MgO-SiO2 was carried out on a split-sphere high-pressure multianvil apparatus at 6.3 GPa and 900-1600 degrees C for 18-20 h. During carbide-oxide interaction in the system Fe3C-Fe2O3, graphite crystallizes in assemblage with Fe3+-containing wusite. Graphite forms from carbide carbon mainly by cohenite oxidation: Fe3C + 3Fe(2)O(3) -> 9FeO + C-0 and FeO + Fe3C -> (Fe2+, Fe3+)O + C-0. At above-solidus temperatures (>= 1400 degrees C), when metal-carbon melt is oxidized by wusite, graphite and diamond crystallize by the redox mechanism and form the Fe3+-containing wstite + graphite/diamond assemblage. Interaction in the system Fe3C-Fe2O3-MgO-SiO2 results in the formation of Fe3+-containing mannesiowusite-olivine-graphite assemblage. At >= 1500 degrees C, two melts with contrasting f(O2) values are generated: metal-carbon and silicate-oxide; their redox interaction leads to graphite crystallization and diamond growth. Under oxidation conditions, iron carbide is unstable in the presence of iron, silicon, and magnesium oxides, even at low temperatures. Iron carbide-oxide interaction at the mantle temperatures and pressures leads to the formation of elemental carbon; graphite is produced from carbide carbon mainly by redox reactions of cohenite (or metal-carbon melt) with Fe2O3 and FeO as well as by interaction between metal-carbon and silicate-oxide melts. The results obtained suggest that cohenite can be a potential source of carbon during graphite (diamond) formation in the lithospheric mantle and the interaction of iron carbide with iron, silicon, and magnesium oxides, during which carbon is extracted can be regarded as a process of the global carbon cycle. (C) 2016, V.S. Sobolev IGM, Siberian Branch of the RAS. Published by Elsevier B.V. All rights reserved.

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Публикация на русском языке Условия образования графита и алмаза из карбида железа при Р, Т-параметрах литосферной мантии [Текст] / Ю. В. Баталева [и др.] // Геол. и геофиз. - 2016. - Т. 57 № 1. - С. 225-240

Держатели документа:
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Pr Akad Koptyuga 3, Novosibirsk 630090, Russia.
Novosibirsk State Univ, Ul Pirogova 2, Novosibirsk 630090, Russia.
Russian Acad Sci, Siberian Branch, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Bataleva, Yu. V.; Palyanov, Yu. N.; Borzdov, Yu. M.; Bayukov, O. A.; Баюков, Олег Артемьевич; Sobolev, N. V.; Russian Science Foundation [14-27-00054]
}
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The formation of graphite upon the interaction of subducted carbonates and sulfur with metal-bearing rocks of the lithospheric mantle / Y. V. Bataleva [et al.] // Dokl. Earth Sci. - 2016. - Vol. 466, Is. 1. - P. 88-91, DOI 10.1134/S1028334X16010190. - Cited References: 15. - This study was supported by the Russian Science Foundation (project no. 14-27-00054). . - ISSN 1028-334X

РУБ Geosciences, Multidisciplinary
Рубрики:
Diamond formation
Silicon
Iron
Аннотация: Experimental studies of the Fe0–(Mg, Ca)CO3–S system were carried out during 18–20 h at 6.3 GPa, 900–1400°C. It is shown that the major processes resulting in the formation of free carbon include reduction of carbonates upon redox interaction with Fe0 (or Fe3C), extraction of carbon from iron carbide upon interaction with a sulfur melt/fluid, and reduction of the carbonate melt by Fe–S and Fe⎯S–C melts. Reconstruction of the processes of graphite formation indicates that carbonates and iron carbide may be potential sources of carbon under the conditions of subduction, and participation of the sulfur melt/fluid may result in the formation of mantle sulfides. © 2016, Pleiades Publishing, Ltd.

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Публикация на русском языке Образование графита при взаимодействии субдуцированных карбонатов и серы с металлсодержащими породами литосферной мантии [Текст] / Ю. В. Баталева [и др.] // Докл. акад. наук. - Москва : Наука, 2016. - Т. 466 № 3. - С. 331-334

Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, pr. Akad. Koptyuga 3, Novosibirsk, Russian Federation
Novosibirsk State University, Novosibirsk, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, pr. Svobodny 79, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Bataleva, Yu. V.; Palyanov, Y. N.; Borzdov, Y. M.; Bayukov, O. A.; Баюков, Олег Артемьевич; Sobolev, N. V.
}
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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

Доп.точки доступа:
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.

Theoretical Study of Vacancies and Adatoms in White Graphene / A. A. Kuzubov [et al.] // JETP Letters. - 2011. - Vol. 93, Is. 6. - P. 335-338, DOI 10.1134/S0021364011060051. - Cited References: 35 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
HEXAGONAL BORON-NITRIDE
   INITIO MOLECULAR-DYNAMICS
   BRILLOUIN LIGHT-SCATTERING
   BN NANOTUBES
   AB-INITIO
   ELASTIC PROPERTIES
   MONOLAYER
   GRAPHITE
   COMPRESSION
   TRANSITION
Аннотация: The stability of the B and N atomic vacancies and divacancies in an h-BN monolayer deformed by 2 and 4% along one of the axes has been investigated. It has been established that the N atomic vacancies are most stable; their concentration is insignificant and does not affect the properties of white graphene. The number of vacancies depends on the mobility of N and B atoms on the layer surface; therefore, the probability of recombination with the vacancies has been estimated. It has been revealed that the energy barrier for the migration of the B and N adatoms is about 0.23 and 1.23 eV, respectively. In view of such a low barrier for the B adatom, this type of adatoms will quite rapidly move over the surface and recombine with vacancies, in contrast to the N adatoms. Therefore, only nitrogen atom vacancies can exist in the h-BN monolayer grown by the methods, where the adatoms could possibly appear on the surface.

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Держатели документа:
[Kuzubov, A. A.
Serzhantova, M. V.
Kozhevnikova, T. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.
Kozhevnikova, T. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Kozhevnikova, T. A.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660028, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Serzhantova, M. V.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Kozhevnikova, T. A.
}
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