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 Найдено в других БД:Каталог книг и брошюр библиотеки ИФ СО РАН (1)
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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Popov Z. I., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures
Коллективы : 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]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2015. - Vol. 56, Is. 1-2. - P.164-171. - ISSN 1068, DOI 10.1016/j.rgg.2015.01.010. - ISSN 1878030X(eISSN)
Примечания : 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).
Предметные рубрики: AUGMENTED-WAVE METHOD
Fe-C SYSTEM
AB-INITIO
OF-STATE
CARBON
MANTLE
Ключевые слова (''Своб.индексиров.''): 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 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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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Popov Z. I., Anan'eva Y. E., Eliseeva N. S., Kuzubov A. A.
Заглавие : Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene
Разночтения заглавия :авие SCOPUS: Mobility of vacancies under deformation and their effect on the elastic properties of graphene
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P820-824. - ISSN 1063-7761, DOI 10.1134/S1063776111040042
Примечания : Cited References: 35
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
GRAPHITE SURFACES
DEFECTS
IRRADIATION
HYDROGEN
POINTS
Ключевые слова (''Своб.индексиров.''): 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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3.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Piskunova N. I.
Заглавие : Anomalies in magnetoresistance and in the bulk modulus for ferromagnetics with four-spin exchange interaction on the Kondo lattice
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2006. - Vol. 18, Is. 29. - P.6859-6868. - ISSN 0953-8984, DOI 10.1088/0953-8984/18/29/023
Примечания : Cited References: 29
Предметные рубрики: MIXED-VALENCE MANGANITES
PHASE-SEPARATION
LA1-XSRXMNO3
BEHAVIOR
PECULIARITIES
TRANSITION
Ключевые слова (''Своб.индексиров.''): elastic moduli--electric resistance--ferromagnetism--function evaluation--paramagnetism--transceivers--adiabatic approximation--kondo lattice--paramagnetic state--ring exchange--magnetoresistance
Аннотация: The temperature dependence of resistivity and the bulk modulus are calculated on the Kondo lattice, with ring exchange between localized spins, using the spin-polaron and adiabatic approximation. Peak and zero values of the bulk modulus as functions of temperature and concentration are determined below the temperature of the transition to the paramagnetic state. The effects of the nearest order between transverse spin components and a value of the ring exchange between localized spins on magnetoresistivity are estimated.
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4.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Deich L. I., Ignatchenko V. A.
Заглавие : Effect of spatial fluctuations of the magnetization modulus on the properties of amorphous ferromagnets
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz. - 1991. - Vol. 99, Is. 3. - P.816-830. - ISSN 0044-4510
Примечания : Cited References: 27
Предметные рубрики: TEMPERATURE-DEPENDENCE
SPIN-WAVES
FILMS
SATURATION
LAW
Аннотация: A model of amorphous ferromagnets with longwave spatial fluctuations of the magnetization modulus M is studied. It is shown that for a correct understanding of the properties of the model, it is principally necessary to take into account the magnetic dipole interaction. This interaction enhances the contribution of the fluctuations of M to the ground state, dispersion law and spin wave attenuation. The spectral and correlation properties of the inhomogeneous ground state and the law of approach of the magnetization to saturation in the model are studied. The dispersion law and spin wave attenuation are investigated. A novel mechanism of formation of a correction of the form T5/2 to the Bloch law in the low temperature dependence of the magnetization is proposed.
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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrilyuk A. P., Gerasimov V. S., Ershov A. E., Karpov S. V.
Заглавие : Temperature dependent elastic repulsion of colloidal nanoparticles with a polymer adsorption layer
Коллективы : Russian Foundation for Basic Research; government of the Krasnoyarsk territory and Krasnoyarsk Regional Fund of Science [18-42-243023]; RF Ministry of Science and Education,; State contract with Siberian Federal University for scientific research in 2017-2019; SB RAS Program [II.2P (0358-2015-0010)]
Место публикации : Colloid Polym. Sci. - 2018. - Vol. 296, Is. 10. - P.1689-1697. - ISSN 0303-402X, DOI 10.1007/s00396-018-4383-y. - ISSN 1435-1536(eISSN)
Примечания : Cited References: 49. - The reported research was funded by the Russian Foundation for Basic Research, the government of the Krasnoyarsk territory and Krasnoyarsk Regional Fund of Science, grant 18-42-243023, the RF Ministry of Science and Education, the State contract with Siberian Federal University for scientific research in 2017-2019, and SB RAS Program No II.2P (0358-2015-0010).
Предметные рубрики: STERICALLY-STABILIZED PARTICLES
DEPLETION FLOCCULATION
AGGREGATION
Ключевые слова (''Своб.индексиров.''): nanoparticle--adsorption layer--elastic deformation--coagulation--kinetics--elasticity modulus
Аннотация: The model of pairwise elastic repulsion of contacting colloidal nanoparticles with a rigid core and deformable shell is discussed. A simple analytical equation is applied for the energy of elastic repulsion of nanoparticles with arbitrary sizes and the elasticity moduli of self-healing polymer adsorption layers. The model is based on the representation of the absorption layer as a continuous medium that is elastically deformed upon the contact of nanoparticles. The major characteristic of this medium is the elasticity modulus. The magnitude of the elasticity modulus is determined from the condition of balance of the van der Waals attractive forces of nanoparticles and the elastic repulsion of their adsorption layers in the contact area, taking into account the temperature variations. We employed the kinetic approach to describe the dependence of the elasticity modulus on both the temperature and the rate of its change.
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6.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrilyuk A. P., Isaev I. L., Gerasimov V. S., Karpov S. V.
Заглавие : Physical principles of the formation of a nanoparticle electric double layer in metal hydrosols
Место публикации : Colloid Polym. Sci. - 2020. - Vol. 298, Is. 1. - P.1-7. - ISSN 0303-402X, DOI 10.1007/s00396-019-04573-8. - ISSN 1435-1536 (eISSN)
Примечания : Cited References: 25. - The reported research was funded by the Russian Foundation for Basic Research and the government of the Krasnoyarsk territory, Krasnoyarsk Regional Fund of Science, grant No 18-42-243023, the RF Ministry of Education and Science, the State contract with Siberian Federal University for scientific research in 2017–2019.
Аннотация: The Brownian dynamics method is employed to study the formation of an electrical double layer (EDL) on the metal nanoparticle (NP) surface in hydrosols during adsorption of electrolyte ions from the interparticle medium. Also studied is the charge accumulation by NPs in the Stern layer. To simulate the process of the formation of EDL, we took into account the effect of image forces and specific adsorption, dissipative and random forces, and the degree of hydration of adsorbed ions on the EDL structure. The employed model makes it possible to determine the charge of NPs and the structure of EDL. For the first time, the charge of both the diffuse part of EDL and the dense Stern layer has been determined. A decrease in the electrolyte concentration (below c ˂ 0.1 mol/l) has been found to result in dramatic changes in the formation of the Stern layer.
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7.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin D.G., Kvashnin A.G., Avramov P. V., Chernozatonskii L.A.
Заглавие : Theoretical study of elastic properties of SiC nanowires of different shapes
Место публикации : J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P.4992-4997. - ISSN 1533-4880, DOI 10.1166/jnn.2010.2424. - ISSN 1533-4899
Примечания : Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUPФинансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
SILICON-CARBIDE
THERMAL-STABILITY
CARBON NANOTUBES
NANORODS
GROWTH
SURFACES
NANOCRYSTALS
POTENTIALS
CONSTANTS
Ключевые слова (''Своб.индексиров.''): silicon carbide--nanowires--elastic properties--dft--molecular mechanics--dft--elastic properties--molecular mechanics--nanowires--silicon carbide--atomic structure--cubic phasis--dft--effective size--elastic properties--sic nanowire--silicon carbide nanowires--theoretical study--wire geometries--young's modulus--crystal atomic structure--density functional theory--elastic moduli--elasticity--molecular mechanics--nanowires--wire--silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.
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8.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin A.G., Kvashnin D.G., Filicheva J.A., Avramov P. V., Chernozatonskii L.A., Fedorov A. S.
Заглавие : Theoretical Study of Atomic Structure and Elastic Properties of Branched Silicon Nanowires
Место публикации : ACS Nano. - 2010. - Vol. 4, Is. 5. - P.2784-2790. - MAY. - ISSN 1936-0851, DOI 10.1021/nn9018027
Примечания : Cited Reference Count: 28. - Гранты: P.B.S. acknowledges partial support by the National Science Foundation grant CMMI-0708096, NIRT. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A. and P.B.S. also acknowledge the collaborative RFBR-JSPS Grant No. 09-02-92107-Phi. All calculations have been performed on the Joint Supercomputer Center of the Russian Academy of Sciences. The geometry of all presented structures was visualized by ChemCraft software.Финансирующая организация: National Science Foundation [CMMI-0708096]; NIRT; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-Phi]
Предметные рубрики: ELECTRONIC-PROPERTIES
BUILDING-BLOCKS
NANOCRYSTALS
Ключевые слова (''Своб.индексиров.''): silicon nanowires--elastic properties--molecular mechanics--tersoff potential--elastic properties--molecular mechanics--silicon nanowires--tersoff potential--atomic structure--branch length--elastic properties--interatomic potential--silicon nanowires--tersoff potential--theoretical study--young modulus--carbon nanotubes--elasticity--molecular mechanics--nanowires--stiffness--crystal atomic structure--nanowire--silicon--article--chemical structure--chemistry--conformation--elasticity--mechanical stress--young modulus--elastic modulus--elasticity--models, molecular--molecular conformation--nanowires--silicon--stress, mechanical
Аннотация: The atomic structure and elastic properties of Y-shaped silicon nanowires of "fork"- and "bough"-types were theoretically studied, and effective Young moduli were calculated using Tersoff interatomic potential. The oscillation of fork Y-type branched nanowires with various branch lengths and diameters was studied. In the final stages of the bending, the formation of new bonds between different parts of the wires was observed. It was found that the stiffness of the nanowires is comparable with the stiffness of Y-shaped carbon nanotubes.
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9.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhukov V. V., Erohin S. V., Churkin V. D., Vnukova N. G., Antipina L. Y., Elesina V. I., Visotin M. A., Tomashevich Y. V., Popov M. Y., Churilov G. N., Sorokin P. B., Fedorov A. S.
Заглавие : Feature of the endohedral metallofullerene Y@C82 and Gd@C82 polymerization under high pressure
Место публикации : J. Phys. Chem. C. - 2022. - Vol. 126, Is. 40. - P.17366-17373. - ISSN 19327447 (ISSN), DOI 10.1021/acs.jpcc.2c05139
Примечания : Cited References: 35. - The authors gratefully acknowledge the financial support of the RFBR (project identifier: 18-29-19080). V.D.C. acknowledges the support of the RFBR (project identifier: 20-32-90038). M.Y.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results and Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.V.Z., S.V.E., and P.B.S. acknowledge the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the strategic academic leadership program “Priority 2030” (no. K6-2022-041). The calculations were performed at the supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and the Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in performing calculations
Аннотация: In the present work, the polymerization of endohedral metallofullerenes (EMFs) with gadolinium (Gd@C82) and yttrium atoms (Y@C82) at high pressures achieved using the shear diamond anvil cell technique is studied using both theoretical and experimental approaches. It is found that in contrast to pure fullerenes, EMF polymerization starts at lower pressures with similar behavior for both metals inside the fullerene cage. EMF polymerization occurs smoothly and finally leads to a significant increase in the number of interfullerene bonds at pressures higher than ∼20 GPa. Finally, a high bulk modulus of both EMF-polymerized materials is obtained using Raman spectra.
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