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The research of powder fullerene and ultra-despersed diamond composites with metal and oxide nanoparicles [Text] / V. G. Isakova, E. A. Petrakovskaya, V. P. Isakov [и др.] // The Physics of Metals and Metallography. - 2006. - Vol. 102, Suppl.1. - S57-S60DOI 10.1134/S0031918X06140146. - Библиогр.: 7
Аннотация: Magnetic properties of new nanophase materials based on oxide and metal particles of dtransition metals included in the powder fullerite C60 and detonative ultradispersed diamonds (UDD) are investigated. The materials are obtained by an original method of catalytic combustion reaction.

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Держатели документа:
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036 Russia
Krasnoyarsk State University, Krasnoyarsk, 660041 Russia

Доп.точки доступа:
Isakova, V. G.; Исакова, Виктория Гавриловна; Petrakovskaya, E. A.; Петраковская, Элеонора Анатольевна; Isakov, V. P.; Bayukov, O. A.; Баюков, Олег Артемьевич; Velikanov, D. A.; Великанов, Дмитрий Анатольевич
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Residual mechanical stresses in pressure treated BaTiO3 powder / I. V. Zaytseva [et al.] // Ceram. Int. - 2019. - Vol. 45, Is. 9. - P. 12455-12460, DOI 10.1016/j.ceramint.2019.03.179. - Cited References: 33. - The reported study was funded by RFBR according to the research projects No. 17-32-5009, 18-02-00399 and State assignment No AAAA-A17-117052410033-9. The experiments were performed in the multiple-access center "High-Resolution Spectroscopy of Gases and Condensed Matter" in IA&E SBRAS (Novosibirsk, Russia) and Center for Common Use of the Krasnoyarsk Scientific Center, SBRAS (Krasnoyarsk, Russia). . - ISSN 0272-8842. - ISSN 1873-3956

РУБ Materials Science, Ceramics
Рубрики:
DIELECTRIC-PROPERTIES
   PHASE-TRANSITION
   DIAMOND ANVILS
   RAMAN
Кл.слова (ненормированные):
Residual mechanical stress -- Raman spectroscopy -- High non-hydrostatic pressure -- Temperature treatment -- Residual pressure -- BaTiO3 ceramics
Аннотация: Here we present Raman spectroscopy approach to monitor the spatial distribution and the magnitude of the residual mechanical stresses in ceramic after non-hydrostatic pressure treatments. The residual pressure can be found from the E-phonon line shift (∼307 cm−1) in the Raman spectra. The relationship between the non-hydrostatic pressure (up to 11 GPa) and the shift of this line has been established. It is demonstrated that the change in the Raman line position (1332 cm−1) of the diamond anvil can be used for monitoring of applied non-hydrostatic pressures. A linear dependence of residual mechanical stresses on the applied pressures is found. Micro-Raman spectroscopy shows that the residual mechanical stresses are distributed fairly uniformly in the studied BaTiO3 samples at the micron scale. In the future, the proposed Raman technique can be used for monitoring the quality of produced BaTiO3 ceramics.

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Держатели документа:
RAS, Inst Automat & Electrometry SB, Novosibirsk 630090, Russia.
RAS, Kirensky Inst Phys Fed Res Ctr KSC SB, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zaytseva, I. V.; Pugachev, A. M.; Okotrub, K. A.; Surovtsev, N. V.; Mikerin, S. L.; Krylov, A. S.; Крылов, Александр Сергеевич; RFBR [17-32-5009, 18-02-00399, AAAA-A17-117052410033-9]
}
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Unique Nanomechanical Properties of Diamond-Lonsdaleite Biphases: Combined Experimental and Theoretical Consideration of Popigai Impact Diamonds / W. Baek [et al.] // Nano Lett. - 2019. - Vol. 19, Is. 3. - P. 1570-1576, DOI 10.1021/acs.nanolett.8b04421. - Cited References: 38. - The authors thank Dr. Valentin Afanasiev (Sobolev Institute of Geology and Mineralogy, Novosibirsk, Russia) for giving us access to a representative set of impact diamonds from Popigai astrobleme. The authors also acknowledge ID-15B beamline at the European Synchrotron Radiation Facility (ESRF) for providing measurement times and technical support. Dr. Valerio Cerantola (ESRF) is thanked for his kind support with the laser-heating setup. W.B., A.V.K., and P.V.A. acknowledge the National Research Foundation of Republic of Korea for support under grant no. NRF-2017R1A2B4001410. . - ISSN 1530-6984. - ISSN 1530-6992

РУБ Chemistry, Multidisciplinary + Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Applied + Physics, Condensed Matter
Рубрики:
CARBON
   PRESSURES
   GRAPHITE
   HARDNESS
   ORIGIN
Кл.слова (ненормированные):
Impact diamonds -- lonsdaleite -- compressibility -- high-pressure -- diamond/lonsdailete biphases
Аннотация: For the first time, lonsdaleite-rich impact diamonds from one of the largest Popigai impact crater (Northern Siberia) with a high concentration of structural defects are investigated under hydrostatic compression up to 25 GPa. It is found that, depending on the nature of a sample, the bulk modulus for lonsdaleite experimentally obtained by X-ray diffraction in diamond-anvil cells is systematically lower and equal to 93.3–100.5% of the average values of the bulk moduli of a diamond matrix. Density functional theory calculations reveal possible coexistence of a number of diamond/lonsdaleite and twin diamond biphases. Among the different mutual configurations, separate inclusions of one lonsdaleite (001) plane per four diamond (111) demonstrate the lowest energy per carbon atom, suggesting a favorable formation of single-layer lonsdaleite (001) fragments inserted in the diamond matrix. Calculated formation energies and experimental diamond (311) and lonsdaleite (331) powder X-ray diffraction patterns indicate that all biphases could be formed under high-temperature, high-pressure conditions. Following the equation of states, the bulk modulus of the diamond (111)/lonsdaleite (001) biphase is the largest one among all bulk moduli, including pristine diamond and lonsdaleite.

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Держатели документа:
Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea.
Kyungpook Natl Univ, Greennano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea.
Novosibirsk State Univ, Dept Phys, Pirogova Str 2, Novosibirsk 630090, Russia.
Nikolaev Inst Inorgan Chem SB RAS, Dept Crystal Chem, Lavrentiev Ave 3, Novosibirsk 630090, Russia.
Siberian Fed Univ, 79 Svobodniy Pr, Krasnoyarsk 660041, Russia.
ESRF European Synchrotron, 71 Ave Martyrs, F-38000 Grenoble, France.
Tomsk State Univ, 36 Lenin Prospekt, Tomsk 634050, Russia.
BAM Fed Inst Mat Res & Testing, Richard Willstatter Str 11, D-12489 Berlin, Germany.
Kirensky Inst Phys, Fed Res Ctr KSC SB RAS, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Baek, W.; Gromilov, S. A.; Kuklin, A. V.; Kovaleva, E. A.; Fedorov, A. S.; Федоров, Александр Семенович; Sukhikh, A. S.; Hanfland, M.; Pomogaev, V. A.; Melchakova, I. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Yusenko, K. V.
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    An effect of reduced S-rich fluids on diamond formation under mantle-slab interaction / Y. V. Bataleva [et al.] // Lithos. - 2019. - Vol. 336-337. - P. 27-39, DOI 10.1016/j.lithos.2019.03.027. - Cited References: 73. - This work was supported by the Russian Science Foundation under Grant No. 14-27-00054 and a state assignment of IGM SB RAS. The authors thank S. Ovchinnikov for his assistance in implementation of the Mossbauer spectroscopy measurements. . - ISSN 0024-4937
   Перевод заглавия: Влияние восстановленных S-обогащенных флюидов на образование алмаза при взаимодействии мантиевых плит
Кл.слова (ненормированные):
Sulfur-rich fluid -- Iron carbide -- Diamond -- Mantle sulfides -- High-pressure experiment
Аннотация: Experimental study, dedicated to understanding the effect of S-rich reduced fluids on the diamond-forming processes under subduction settings, was performed using a multi-anvil high-pressure split-sphere apparatus in Fe3C-(Mg,Ca)CO3-S and Fe0-(Mg,Ca)CO3-S systems at the pressure of 6.3 GPa, temperatures in the range of 900–1600 °C and run time of 18–60 h. At the temperatures of 900 and 1000 °C in the carbide-carbonate-sulfur system, extraction of carbon from cohenite through the interaction with S-rich reduced fluid, as well as C0-producing redox reactions of carbonate with carbide were realized. As a result, graphite formation in assemblage with magnesiowüstite, cohenite and pyrrhotite (±aragonite) was established. At higher temperatures (≥1100 °C) formation of assemblage of Fe3+-magnesiowüstite and graphite was accompanied by generation of fO2-contrasting melts - metal-sulfide with dissolved carbon (Fe-S-C) and sulfide-oxide (Fe-S-O). In the temperature range of 1400–1600 °C spontaneous diamond nucleation was found to occur via redox interactions of carbide or iron with carbonate. It was established, that interactions of Fe-S-C and Fe-S-O melts as well as of Fe-S-C melt and magnesiowüstite, were С0-forming processes, accompanied by disproportionation of Fe. These resulted in the crystallization of Fe3+-magnesiowüstite+graphite assemblage and growth of diamond. We show that a participation of sulfur in subduction-related elemental carbon-forming processes results in sharp decrease of partial melting temperatures (~300 °C), reducting the reactivity of the Fe-S-C melt relatively to FeC melt with respect to graphite and diamond crystallization and decrease of diamond growth rate.

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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Mineralogy Siberian Branch of the Russian Academy of Sciences, Academican Koptyug Ave., 3, Novosibirsk, 630090, Russian Federation
Novosibirsk State University, Pirogova str., 2, Novosibirsk, 630090, Russian Federation
Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Bataleva, Y. V.; Palyanov, Y. N.; Borzdov, Y. M.; Novoselov, I. D.; Bayukov, O. A.; Баюков, Олег Артемьевич
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    Processes and conditions of the origin for Fe3+-bearing magnesiowustite under lithospheric mantle pressures and temperatures / Y. Bataleva [et al.] // Minerals. - 2019. - Vol. 9, Is. 8. - Ст. 474, DOI 10.3390/min9080474. - Cited References: 82. - This research was performed by state assignment of IGM SB RAS (project No. 0330-2016-0007). . - ISSN 2075-163X
   Перевод заглавия: Процессы и условия зарождения магнезиовюстита, несущего Fe3+, при давлении и температуре литосферной мантии
Рубрики:
Mineral Geochemistry and Geochronology
Кл.слова (ненормированные):
Fe3+-bearing magnesiowustite -- Mantle oxides -- Experimental modeling -- High-pressure experiment -- Redox reactions -- Lithospheric mantle -- Diamond -- Graphite
Аннотация: An experimental study, implicated in the revealing of the conditions for the origin for Fe3+-bearing magnesiowüstite in the lithospheric mantle, was performed using Mössbauer spectroscopy of pre-synthesized samples. Experiments were carried out using a multi-anvil high-pressure split-sphere apparatus at 6.3–7.5 GPa, in the range of 1100–1650 °C in carbonate-metal, carbonate–oxide-metal, carbonate-oxide, carbide-oxide and carbonate–metal-sulphur systems. In three experimental series, oxygen fugacity gradient in the samples was created, which enabled the study of the processes of magnesiowüstite formation under oxidizing and reducing conditions (ΔlogfO2 (FMQ) values from −1 to −5). It was established that Fe3+-bearing magnesiowüstite can form both in assemblage with oxidized phases, such as carbonate or with reduced ones—metal, carbides, sulphides, graphite and diamond. According to the Mössbauer spectroscopy, the composition of synthesized magnesiowüstite varied within a range of Fe3+/ΣFe values from 0 to 0.3, with IV and VI coordination of Fe3+ depending on P, T, fO2, x-parameters. It was established that Fe3+-bearing magnesiowüstite formation processes under upper mantle P,T-conditions include redox reactions, with magnesiowüstite being (1) reductant or (2) product of interaction, (3) crystallization processes of magnesiowüstite from an oxidized melt, where magnesiowüstite acts as a sink for ferric iron and (4) iron disproportionation.

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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Koptyug ave 3, Novosibirsk, 630090, Russian Federation
Department of Geology and Geophysics, Novosibirsk State University, Pirogova str 2, Novosibirsk, 630090, Russian Federation
Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Bataleva, Y.; Palyanov, Y.; Borzdov, Y.; Bayukov, O. A.; Баюков, Олег Артемьевич
}
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    Lundin, A. A.
    Asymptotic similarity of time correlation functions and shape of the 13C and 29Si NMR spectra in diamond and silicon / A. A. Lundin, V. E. Zobov // J. Exp. Theor. Phys. - 2018. - Vol. 127, Is. 2. - P. 305-315, DOI 10.1134/S1063776118080216. - Cited References: 47. - We thank V.A. Atsarkin, V.V. Demidov, F.S. Dzheparov, and E. B. Feldman for the discussion of our results. This work was supported by a subsidy allocated by the Institute of Chemical Physics of the Russian Academy of Science for the State assignment, theme 0082-2018-0005, code TSITIS AAAA-A18-118020690203. . - ISSN 1063-7761. - ISSN 1090-6509
Рубрики:
SPIN SYSTEMS
   LINE-SHAPES
   RELAXATION
   SOLIDS
   PARAMAGNETS
   RESONANCE
Аннотация: Based on the proposed theory, we have investigated the shape of the NMR absorption spectra for 13C and 29Si nuclei in diamond and silicon crystals attributable to the internuclear dipole–dipole interaction. In accordance with the available experimental data, we have considered both crystals with a 100% content of magnetoactive isotopes and crystals with a comparatively low dilution by nonmagnetic nuclei. The time correlation functions (the first of which is the Fourier transform of the NMR spectrum) arising in an infinite chain of coupled differential equations are shown to be mutually similar with a slight time delay. The proposed theory allows the spectrum to be calculated analytically. The results obtained agree satisfactorily with the experimental ones. It is noted that the mutual similarity of the time correlation functions is probably a corollary of the development of dynamical chaos in the system.

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Публикация на русском языке Лундин, Андрей Арнольдович. Асимптотическое подобие временных корреляционных функций и форма спектров ЯМР 13C и 29Si в алмазе и кремнии [Текст] / А. А. Лундин, В. Е. Зобов // Журн. эксперим. и теор. физ. - 2018. - Т. 154 Вып. 2. - С. 354–367

Держатели документа:
Russian Acad Sci, Semenov Inst Chem Phys, Vorobevskoe Sh 26, Moscow 117977, Russia.
Russian Acad Sci, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk Sci Ctr,Siberian Branch, Akademgorodok 50, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zobov, V. E.; Зобов, Владимир Евгеньевич; Institute of Chemical Physics of the Russian Academy of Science [0082-2018-0005, TSITIS AAAA-A18-118020690203]
}
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    In-situ Raman study of phengite compressed in water medium under simultaneously high P-T parameters / S. V. Goryainov [et al.] // J. Raman Spectrosc. - 2017. - Vol. 48, Is. 11. - P. 1431-1437, DOI 10.1002/jrs.5112. - Cited References:57. - This work was supported by the Russian Science Foundation (Grant No. 15-17-30012) . - ISSN 0377-0486. - ISSN 1097-4555
   Перевод заглавия: Исследование фенгита в сжатом состоянии в водной среде при одновременном высоком параметре P-T методом комбинационного расеяния света

РУБ Spectroscopy
Рубрики:
X-RAY-DIFFRACTION
HYDROGEN-BOND DIMERS
POLARIZED IR-SPECTRA
Кл.слова (ненормированные):
Raman spectra -- phengite -- high pressure -- high temperature -- diamond anvil -- cell
Аннотация: The in-situ method of Raman spectroscopy was used to study the layered mineral phengite, K(Al,Mg)2(Si,Al)4O10(OH)2, compressed in water under simultaneously high temperatures and pressures (respectively, up to 373 °С and 12.5 GPa). The implemented conditions were typical of modeling the ‘cold’ subduction zones in lithospheric slabs. The high pressures and temperatures were produced in an electrically heated diamond-anvil cell. Measured Raman spectra have demonstrated a high Р–Т stability of the mineral. No non-quenchable phengite states (no reversible or irreversible polymorphic transitions, overhydration or notable amorphization) were observed in the investigated samples.

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Доп.точки доступа:
Goryainov, S. V.; Горяйнов, Сергей Владимирович; Krylov, A. S.; Крылов, Александр Сергеевич; Polyansky, O. P.; Полянский, О. П.; Vtyurin, A. N.; Втюрин, Александр Николаевич; Russian Science Foundation [15-17-30012]; International GeoRAMAN Conference(12th ; June 9-15, 2016 ; Novosibirsk, Russia)
}
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    Graphite and diamond formation in the carbide–oxide–carbonate interactions (Experimental modeling under mantle P,T-conditions) / Y. Bataleva [et al.] // Minerals. - 2018. - Vol. 8, Is. 11. - Ст. 522, DOI 10.3390/min8110522. - 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. . - ISSN 2075-163X
   Перевод заглавия: Образование графита и алмаза при взаимодействиях карбид-оксид-карбонат (экспериментальное моделирование в Р,Т-условиях мантии)
Кл.слова (ненормированные):
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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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Koptyug ave 3, Novosibirsk, 630090, Russian Federation
Department of Geology and Geophysics, Novosibirsk State University, Pirogova str 2, Novosibirsk, 630090, Russian Federation
Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Bataleva, Y.; Palyanov, Y.; Borzdov, Y.; Novoselov, I.; Bayukov, O. A.; Баюков, Олег Артемьевич
}
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Conditions of formation of iron-carbon melt inclusions in garnet and orthopyroxene under P-T conditions of lithospheric mantle / Y. V. Bataleva [et al.] // Petrology. - 2018. - Vol. 26, Is. 6. - P. 565-574, DOI 10.1134/S0869591118060024. - 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). . - ISSN 0869-5911. - ISSN 1556-2085

РУБ Geosciences, Multidisciplinary + Mineralogy
Рубрики:
EARTHS LOWER MANTLE
   DIAMOND FORMATION
   DEEP MANTLE
   PHYSICOCHEMICAL PARAMETERS
Кл.слова (ненормированные):
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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Публикация на русском языке Условия образования включений железо-углеродного расплава в гранатах и ортопироксенах при P-T параметрах литосферной мантии [Текст] / Ю. В. Баталева [и др.] // Петрология. - 2018. - Т. 26 № 6. - С. 571-582

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

Доп.точки доступа:
Bataleva, Yu. V.; Palyanov, Yu. N.; Borzdov, Yu. M.; Novoselov, I. D.; Bayukov, O. A.; Баюков, Олег Артемьевич; Sobolev, N. V.; Russian Foundation for Basic Research [16-35-60024]; [0330-2016-0007]
}
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10.

    Influence of Size Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness / L. A. Chernozatonskii [et al.] // J. Phys. Chem. C. - 2011. - Vol. 115, Is. 1. - P. 132-136, DOI 10.1021/jp1080687. - Cited Reference Count: 37. - Гранты: L.A.C. was supported by the Russian Academy of Sciences, program No. 21 and by the Russian Foundation for Basic Research (project no. 08-02-01096). P.B.S. and B.I.Y. acknowledge support by the Office of Naval Research (MURI project). P.V.A. and P.B.S. also acknowledge the collaborative RFBR-JSPS grant no. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial Chem-Craft software. - Финансирующая организация: Russian Academy of Sciences [21]; Russian Foundation for Basic Research [08-02-01096]; Office of Naval Research (MURI); RFBR-JSPS [09-02-92107-RPhi] . - JAN 13. - ISSN 1932-7447
Рубрики:
REVERSIBLE HYDROGENATION
   GRAPHENE
   GRAPHANE
   Atomic structure
   Band gaps
   Diamond nanocrystals
   Elastic properties
   Electronic band structure calculation
   Energy stability
   Experimental data
   Hydrogen atoms
   Nanometer thickness
   Size effects
   Theoretical result
   Diamond films
   Elasticity
   Carbon films
Кл.слова (ненормированные):
Atomic structure -- Band gaps -- Diamond nanocrystals -- Elastic properties -- Electronic band structure calculation -- Energy stability -- Experimental data -- Hydrogen atoms -- Nanometer thickness -- Size effects -- Theoretical result -- Diamond films -- Elasticity -- Carbon films
Аннотация: The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides, are studied using electronic band structure calculations. It was shown that energy stability linearly increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of <111> layers. All theoretical results were compared with available experimental data.
The atomic structure and physical properties of few-layered 〈111〉 oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides, are studied using electronic band structure calculations. It was shown that energy stability linearly increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of 〈111〉 layers. All theoretical results were compared with available experimental data. © 2010 American Chemical Society.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
Rice Univ, Dept Chem, Houston, TX 77251 USA
Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia
Russian Acad Sci, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

Доп.точки доступа:
Chernozatonskii, L.A.; Sorokin, P.B.; Kuzubov, A.A.; Kvashnin, A.G.; Kvashnin, D.G.; Avramov, P.V.; Yakobson, B.I.; Sorokin, B.P.
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