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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : 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.
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B., Kuzubov A. A.
Заглавие : Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Место публикации : Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P.1546-1551. - ISSN 0370-1972, DOI 10.1002/pssb.200844155
Примечания : Cited References: 31
Предметные рубрики: WALLED CARBON NANOTUBES
MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ENERGY
THERMODYNAMICS
GRAPHITE
DENSITY
POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Novikov P. V., Churilov G. N.
Заглавие : Characteristics of the heating dynamics of a graphite conductor taking into account the skin effect
Место публикации : Tech. Phys.: AMER INST PHYSICS, 2000. - Vol. 45, Is. 9. - P1214-1218. - ISSN 1063-7842, DOI 10.1134/1.1318113
Примечания : Cited References: 13
Предметные рубрики: FULLERENES
C-60
SPECTRA
Аннотация: Calculations for a one-dimensional model of RF heating of a cylindrical graphite conductor have been carried out. The heating dynamics are analyzed in the general form. Conductor temperature profiles and the times for heating up to the graphite sublimation temperature as a function of current and frequency have been obtained. A model of conductor heating with partial return of the energy irradiated by the conductor surface has been considered. Frequency and current ranges have been determined to carry out this graphite sublimation method in a chamber with reflecting walls. The problem is associated with carbon vapor production and subsequent synthesis of fullerenes and other carbon structures. (C) 2000 MAIK "Nauka/ Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva, Yu. V., Palyanov, Yu. N., Borzdov, Yu. M., Bayukov O. A., Sobolev N. V.
Заглавие : Conditions for diamond and graphite formation from iron carbide at the P-T parameters of lithospheric mantle
Коллективы : Russian Science Foundation [14-27-00054]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 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. - ISSN 1068-7971, DOI 10.1016/j.rgg.2016.01.012. - ISSN 1878-030X(eISSN)
Примечания : Cited References:55. - This work was supported by the Russian Science Foundation under Grant No. 14-27-00054.
Предметные рубрики: DEEP CARBON-CYCLE
EARTHS MANTLE
MINERAL INCLUSIONS
HIGH-PRESSURE
KOKCHETAV MASSI
SUBDUCTION ZONES
REDOX BUDGET
FERRIC IRON
MOSSBAUER
METAL
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva, Yu. V., Palyanov, Yu. N., Borzdov, Yu. M., Novoselov I. D., Bayukov O. A., Sobolev N. V.
Заглавие : Conditions of formation of iron-carbon melt inclusions in garnet and orthopyroxene under P-T conditions of lithospheric mantle
Коллективы : Russian Foundation for Basic Research [16-35-60024]; [0330-2016-0007]
Место публикации : Petrology. - 2018. - Vol. 26, Is. 6. - P.565-574. - ISSN 0869-5911, DOI 10.1134/S0869591118060024. - ISSN 1556-2085(eISSN)
Примечания : Cited References: 45. - This work was supported by the Russian Foundation for Basic Research (project no. 16-35-60024) and a State Assignment (project no. 0330-2016-0007).
Предметные рубрики: EARTHS LOWER MANTLE
DIAMOND FORMATION
DEEP MANTLE
PHYSICOCHEMICAL PARAMETERS
Ключевые слова (''Своб.индексиров.''): high-pressure experiment--metal-carbon melt--graphite--diamond--co2-fluid--mantle silicates--mantle metasomatism
Аннотация: Of great importance in the problem of redox evolution of mantle rocks is the reconstruction of scenarios of alteration of Fe0- or Fe3C-bearing rocks by oxidizing mantle metasomatic agents and the evaluation of stability of these phases under the influence of fluids and melts of different compositions. Original results of high-temperature high-pressure experiments (P = 6.3 GPa, T = 1300–1500°С) in the carbide–oxide–carbonate systems (Fe3C–SiO2–(Mg,Ca)CO3 and Fe3C–SiO2–Al2O3–(Mg,Ca)CO3) are reported. Conditions of formation of mantle silicates with metallic or metal–carbon melt inclusions are determined and their stability in the presence of CO2-fluid representing the potential mantle oxidizing metasomatic agent are estimated. It is established that garnet or orthopyroxene and CO2-fluid are formed in the carbide–oxide–carbonate system through decarbonation, with subsequent redox interaction between CO2 and iron carbide. This results in the formation of assemblage of Fe-rich silicates and graphite. Garnet and orthopyroxene contain inclusions of a Fe–C melt, as well as graphite, fayalite, and ferrosilite. It is experimentally demonstrated that the presence of CO2-fluid in interstices does not affect on the preservation of metallic inclusions, as well as graphite inclusions in silicates. Selective capture of Fe–C melt inclusions by mantle silicates is one of the potential scenarios for the conservation of metallic iron in mantle domains altered by mantle oxidizing metasomatic agents.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai, Seiji, Ohtomo, Manabu, Entani, Shiro, Matsumoto, Yoshihiro, Naramoto, Hiroshi, Eleseeva N. S.
Заглавие : Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites
Место публикации : J. Appl. Phys.: American Institute of Physics, 2012. - Vol. 112, Is. 11. - Ст.114303. - P. - ISSN 0021-8979, DOI 10.1063/1.4767134
Примечания : 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.
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Podoprigora V. G., Remizov I. A., Shabanov V. F., Shmeleva L. V.
Заглавие : Dynamic and electrooptic parameters of monolayers in ethane adsorbed on graphite
Место публикации : Phys. Status Solidi B. - 1989. - Vol. 155, Is. 1. - P.117-125. - ISSN 0370-1972, DOI 10.1002/pssb.2221550110
Примечания : Cited References: 17
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanenko A. A., Tambasov I. A., Pshenichnaia A. A., Shestakov N. P.
Заглавие : Flexible film broadband absorber based on diamond-graphite mixture and polyethylene
Место публикации : Opt. Mater.: Elsevier Science, 2017. - Vol. 73. - P.388-392. - ISSN 09253467 (ISSN), DOI 10.1016/j.optmat.2017.08.041
Примечания : Cited References: 54. - This study was supported by the Russian Foundation for Basic Research (Grants No. 16-32-00302 мол_а), by the Council for Grants of the President of the Russian Federation (SP-317.2015.1), by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project No. 16-42-243059 р_мол_а and No. 16-48-242092 р_офи_м.
Ключевые слова (''Своб.индексиров.''): flexible film broadband absorption--diamond-graphite mixture--polyethylene--reflectivity--transmittance
Аннотация: Flexible film broadband absorber based on diamond-graphite mixture and polyethylene was fabricated by hot pressing. The film thickness of the absorber was 90 μm. We have measured angular reflectivity, diffusional reflectivity and transmittance in the range 85–8000 cm−1 (117–1.25 μm) in order to determine the absorption. It was shown that room temperature pressing of mesh print with 250 μm step significantly reduces reflectivity of the absorber. The absorption was over 0.85 in the range 85–320 cm−1 (117–31.25 μm) and 0.98 in the range 320–8000 cm−1 (31.25–1.25 μm). We believe that the designed and manufactured absorber might become a promising material for optical devices where high broadband absorption and flexibility are required.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva Y., Palyanov Y., Borzdov Y., Novoselov I., Bayukov O. A.
Заглавие : Graphite and diamond formation in the carbide–oxide–carbonate interactions (Experimental modeling under mantle P,T-conditions)
Место публикации : Minerals. - 2018. - Vol. 8, Is. 11. - Ст.522. - ISSN 2075163X (ISSN), DOI 10.3390/min8110522
Примечания : Cited References: 67. - The authors express their sincere thanks to the in-house Editor, the guest Academic Editor, and three anonymous Reviewers for helpful and constructive reviews. The authors thank S. Ovchinnikov for his assistance in implementation of Mössbauer spectroscopy measurements and A. Moskalev for his assistance in the work preparation.
Ключевые слова (''Своб.индексиров.''): cohenite--graphite--diamond--co2 fluid--carbonate--garnet--experiment--high pressure--lithospheric mantle--metasomatism
Аннотация: Experimental modeling of the formation of graphite and diamond as a result of carbide–fluid interactions was performed in the Fe3C–SiO2–Al2O3–(Mg,Ca)CO3 systems at 6.3 and 7.5 GPa and 1100–1650 °C. In the experiments with ƒO2-gradient (7.5 GPa, 1250–1350 °C), graphite + magnesiowüstite + garnet ± cohenite assemblage was formed. Graphite was produced through the redox interactions of carbide with carbonate or CO2 (reducing conditions), and redox reactions of magnesiowüstite and CO2 (oxidizing conditions). At 1450–1650 °C, crystallization of graphite, garnet, magnesiowüstite and ferrospinel, as well as generation of Fe2+,3+-rich carbonate–silicate melt occurred. This melt, saturated with carbon, acted as a medium of graphite crystallization and diamond growth on seeds. In the experiments without ƒO2-gradient (6.3 GPa), decarbonation reactions with the formation of CO2-fluid and Fe,Mg,Ca-silicates, as well as C0-producing redox reactions of CO2-fluid with cohenite were simultaneously realized. As a result, graphite (± diamond growth) was formed in assemblage with Fe2+,Fe3+,Mg-silicates and magnetite (1100–1200 °C), or with Fe3+-rich garnet and orthopyroxene (1300–1500 °C). It has been established that a potential mechanism for the crystallization of graphite or diamond growth is the oxidation of cohenite by CO2-fluid to FeO and Fe3O4, accompanied by the extraction of carbon from Fe3C and the corresponding reduction of CO2 to C0.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Fedorov A. S., Eliseeva N. S., Tomilin F. N., Avramov P. V., Fedorov D. G.
Заглавие : High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations
Место публикации : Phys. Rev. B: American Physical Society, 2012. - Vol. 85, Is. 19. - Ст.195415. - ISSN 1098-0121, DOI 10.1103/PhysRevB.85.195415
Примечания : 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."
Предметные 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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