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Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra / M. Smirnov, E. Roginskii, A. Savin [et al.] // Photonics. - 2023. - Vol. 10, Is. 8. - Ст. 902, DOI 10.3390/photonics10080902. - Cited References: 61. - The study was supported by grants from the Russian Science Foundation (project No. 22-22-20021) and the Saint-Petersburg Science Center (project No. 32/2022), using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. - The study was performed using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. The authors thank Konstantin Smirnov for his valuable advice. The calculations were also performed in part using the facilities of the JSCC supercomputer center at RAS and the Konstantinov computational center at the Ioffe Institute . - ISSN 2304-6732
Кл.слова (ненормированные):
silicon -- cristobalite -- interface -- superlattice -- Raman spectra -- DFT modelling
Аннотация: Raman spectroscopy has proven its effectiveness as a highly informative and sensitive method for the nondestructive analysis of layered nanostructures and their interfaces. However, there is a lack of information concerning the characteristic phonon modes and their activity in Si/SiO2 nanostructures. In order to overcome this problem, the phonon states and Raman spectra of several Si/SiO2 superlattices (SL) with layer thicknesses varied within 0.5–2 nm are studied using DFT-based computer modeling. Two types of structures with different interfaces between crystalline silicon and SiO2 cristobalite were studied. A relationship between the phonon states of heterosystems and the phonon modes of the initial crystals was established. Estimates of the parameters of deformation potentials are obtained, with the help of which the shifts of phonon frequencies caused by elastic strains in the materials of the SL layers are interpreted. The dependence of intense Raman lines on the SL structure has been studied. Several ways have been proposed to use this information, both for identifying the type of interface and for estimating the structural parameters. The obtained information will be useful for the spectroscopic characterization of the silicon/oxide interfaces.

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Держатели документа:
Faculty of Physics, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia
Laboratory of Spectroscopy of Solid State, Ioffe Institute, Politehnicheskaya St. 26, Saint-Petersburg 194021, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok St. 50/38, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Svobodny pr. 82, Krasnoyarsk 660041, Russia
Center for Optical and Laser Materials Research, Research Park, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia

Доп.точки доступа:
Smirnov, Mikhail; Roginskii, Evgenii; Savin, Aleksandr; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Pankin, Dmitrii
}
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    Growth of carbon nanotubes inside porous anodic alumina membranes: Simulation and experiment / I. I. Ryzhkov, I. A. Kharchenko, E. V. Mikhlina [et al.] // Int. J. Heat Mass Transf. - 2021. - Vol. 176. - Ст. 121414, DOI 10.1016/j.ijheatmasstransfer.2021.121414. - Cited References: 57. - This work is supported by the Russian Foundation for Basic Research, Project 18-29-19078 . - ISSN 0017-9310
   Перевод заглавия: Рост углеродных нанотрубок внутри пористых анодных мембран из оксида алюминия: моделирование и эксперимент
Кл.слова (ненормированные):
Porous anodic alumina -- Ethanol pyrolysis -- Chemical vapour deposition -- Carbon nanotubes -- Mathematical modelling
Аннотация: Porous anodic alumina (PAA) membranes represent a widely used and extensively studied template for production of carbon nanotubes (CNT). The PAA–CNT membranes possess a number of unique properties, such as controllable nanotube geometry, size– and chemically–based selectivity as well as high water permeability. In this work, we first propose a combination of gas phase and surface reaction models to quantitatively describe the growth of carbon nanotubes in PAA membranes in a commercial CVD reactor. A complimentary experimental study of CNT formation from ethanol precursor with argon as a carrier gas is performed. A new method for characterizing carbon nanotubes geometry by SEM and TEM image processing of membrane cross–sections is proposed. The simulations show that the carbon growth rate (in nm/min) averaged over the membrane remains constant during the deposition process until the pore diameter becomes relatively small, and rapidly falls to zero after that. The carbon nanotube thickness near the membrane surface is slightly higher than that in the membrane center. The carbon growth rate increases with synthesis temperature and pressure, while it decreases with the argon flow rate. The dependence of carbon growth rate on the ethanol/water flow rate reaches maximum at some intermediate value. These results are supported by the experimental data obtained from SEM/TEM image processing. It is found that the SEM data provide overestimated values of nanotube diameter and thickness in comparison with the TEM data. The obtained results provide new insights into the CNT growth kinetics in nanoporous media, and develop quantitative guidelines for synthesis of CNT–PAA membranes with precisely controlled nanopore geometry. It also validates the combined homogenous / heterogeneous reaction model by comparison with carbon deposition kinetics on a nanometer scale.

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Держатели документа:
Institute of Computational Modelling SB RAS Akademgorodok 50–44, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Federal Research Center KSC SB RAS, Akademgorodok 50–38, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Ryzhkov, I. I.; Kharchenko, I. A.; Mikhlina, E. V.; Minakov, A. V.; Guzei, D. V.; Nemtsev, I. V.; Немцев, Иван Васильевич; Volochaev, M. N.; Волочаев, Михаил Николаевич; Korobko, A. V.; Simunin, M. M.
}
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Lopatin, V. N.
Modelling optical properties of organic-mineral complexes in water ecosystems / V. N. Lopatin, N. V. Shepelevich, I. V. Prostakova // J. Phys. D. - 2005. - Vol. 38, Is. 15. - P. 2556-2563, DOI 10.1088/0022-3727/38/15/005. - Cited References: 22 . - ISSN 0022-3727

РУБ Physics, Applied
Рубрики:
SCANNING FLOW-CYTOMETRY
   LIGHT-SCATTERING
   STRATIFIED SPHERE
   PARTICLES
   INDEX
Кл.слова (ненормированные):
Approximation theory -- Ecosystems -- Inverse problems -- Light scattering -- Mathematical models -- Refractive index -- Suspensions (fluids) -- Water -- Generalization -- Integral light scattering indicatrix -- Organic-mineral complexes -- Spherical particles -- Complexation
Аннотация: Characteristics of organic-mineral complexes have been theoretically and experimentally studied in the paper, based on the method of integral light scattering indicatrix. Modelling of optical properties was realized using models of the coated spherical particles with a shell which is constant and changeable in the refractive index profile. General regularities have been revealed and generalized parameters for the method of integral light scattering indicatrix have been suggested.

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Держатели документа:
Res Inst Ecol Fish Breeding & Terraneous Biosyst, Krasnoyarsk 660017, Russia
Russian Acad Sci, Siberian Div, Inst Computat Modeling, Krasnoyarsk 660036, Russia
ИВМ СО РАН
Research Institute of Ecology of Fish-Breeding and Terraneous Biosystems, Krasnoyarsk, 66017, Russian Federation
Institute of Computational Modeling, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Shepelevich, N. V.; Prostakova, I. V.
}
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Magneto-optical study of Friedericksz threshold in polymer dispersed nematic liquid crystals / O. O. Prishchepa [et al.] // Mol. Cryst. Liquid Cryst. - 2008. - Vol. 488, Is. 1. - P. 309-316, DOI 10.1080/15421400802241167. - Cited Reference Count: 11 . - ISSN 1542-1406
Рубрики:

Кл.слова (ненормированные):
Friedericksz threshold -- nematic -- magneto-optics -- polymer dispersed liquid crystals -- surface anchoring -- Friedericksz threshold -- Magneto-optics -- Nematic -- Polymer dispersed liquid crystals -- Surface anchoring -- Computer systems -- Crystallography -- Drop formation -- Drops -- Fluid mechanics -- Light sources -- Liquid crystals -- Magnetos -- Optical engineering -- Powders -- Approximate formulas -- Calculation data -- Computer modelling -- Friedericksz threshold -- Magneto-optical -- Magneto-optics -- Measured values -- Nematic -- Nematic droplets -- Poly vinyl butyral -- Polymer dispersed liquid crystals -- Reorientation processes -- Surface anchoring -- Threshold fields -- Nematic liquid crystals
Аннотация: A computer model of reorientation processes in the bipolar nematic droplets of ellipsoidal form with strong tangential anchoring has been developed. The approximate formula to estimate the Friedericksz threshold has been obtained when the operating field (electric or magnetic) is orthogonal to the bipolar axis. The dependence of the threshold field on the droplet form has been considered. The reorientation of the bipolar droplets of 5CB nematic liquid crystal dispersed in polyvinylbutyral has been studied by the magneto-optical method. The calculation data are in good agreement with measured values of the threshold field.

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Держатели документа:
Siberian Fed Univ, SB RAS, LV Kirensky Phys Inst, Krasnoyarsk Sci Ctr, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Prishchepa, O. O.; Parshin, A. M.; Паршин, Александр Михайлович; Shabanov, A. V.; Шабанов, Александр Васильевич; Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич; International Topical Meeting on Optics of Liquid Crystals(12th ; OCT 01-05, 2007 ; Puebla, MEXICO)
}
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Microstructural parameters for modelling of superconducting foams / M. R. Koblischka, A. Koblischka-Veneva, Q. Nouailhetas [et al.] // 7th International workshop on numerical modeling of high temperature superconductors (HTS 2020) : [Theses]. - 2021. - Cited References: 9
Аннотация: Modelling the mechanical and superconducting properties of superconducting, open-cell foam samples requires a proper description of their speciﬁc microstructure. For this purpose, foam samples are investigated using optical microscopy, SEM and x-ray tomography, enabling to identify the parameters important for modelling.

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Доп.точки доступа:
Koblischka, M. R.; Koblischka-Veneva, A.; Nouailhetas, Q.; Berger, K.; Douine, B.; Gokhfeld, D. M.; Гохфельд, Денис Михайлович; International Workshop on Numerical Modelling of High Temperature Superconductors(7 ; 2021 ; June ; 22-23 ; Nancy, France (virtual))
}
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Microstructural parameters for modelling of superconducting foams / M. R. Koblischka, A. Koblischka-Veneva, Q. Nouailhetas [et al.] // Materials. - 2022. - Vol. 15, Is. 6. - Ст. 2303, DOI 10.3390/ma15062303. - Cited References: 62 . - ISSN 1996-1944
Кл.слова (ненормированные):
superconducting foams -- YBCO -- microstructure -- modelling parameters -- foam cells -- current flow
Аннотация: Superconducting YBa2Cu3Oy (YBCO) foams were prepared using commercial open-cell, polyurethane foams as starting material to form ceramic Y2 BaCuO5 foams which are then converted into superconducting YBCO by using the infiltration growth process. For modelling the supercon-ducting and mechanical properties of the foam samples, a Kelvin-type cell may be employed as a first approach as reported in the literature for pure polyurethane foams. The results of a first modelling attempt in this direction are presented concerning an estimation of the possible trapped fields (TFs) and are compared to experimental results at 77 K. This simple modelling revealed already useful information concerning the best suited foam structure to realize large TF values, but it also became obvious that for various other parameters like magnetostriction, mechanical strength, percolative current flow and the details of the TF distribution, a refined model of a superconducting foam sample incorporating the real sample structure must be considered. Thus, a proper description of the specific microstructure of the superconducting YBCO foams is required. To obtain a set of reliable data, YBCO foam samples were investigated using optical microscopy, scanning electron microscopy and electron backscatter diffraction (EBSD). A variety of parameters including the size and shape of the cells and windows, the length and shape of the foam struts or ligaments and the respective intersection angles were determined to better describe the real foam structure. The investigation of the foam microstructures revealed not only the differences to the original polymer foams used as base material, but also provided further insights to the infiltration growth process via the large amount of internal surface in a foam sample.

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Держатели документа:
Experimental Physics, Saarland University, P.O. Box 151150, Saarbrucken, D-66041, Germany
GREEN, Universite de Lorraine, Nancy, F-54000, France
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Koblischka, M. R.; Koblischka-Veneva, A.; Nouailhetas, Q.; Hajiri, G.; Berger, K.; Douine, B.; Gokhfeld, D. M.; Гохфельд, Денис Михайлович
}
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Modelling of inelastic electron scattering cross section in layered nanostructures [Text] / Parshin A.S.,, Kushchenkov S.A., Alexandrova G.A. // Physics of Electronic Materials : 3rd International Conference Proceedings : Kaluga, Russia, Oktober 1-4, 2008 / ed. K.G. Nikiforov. - Kaluga : KSPU Press, 2008. - Vol. 1. - p. 231

Доп.точки доступа:
Parshin, A.S.; Kushchenkov, S.A. ; Alexandrova, G.A. ; "Physics of Electronic Materials", International Conference(3 ; 2008 : Oct. ; Kaluga)
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    Modelling the passive microwave signature from land surfaces: A review of recent results and application to the L-band SMOS & SMAP soil moisture retrieval algorithms / J. -P. Wigneron [et al.] // Remote Sens. Environ. - 2017. - Vol. 192. - P. 238-262, DOI 10.1016/j.rse.2017.01.024. - Cited References: 187. - This research work was funded by CNES (Centre National d'Etudes Spatiales) through the Science TOSCA (Terre Océan Surfaces Continentales et Atmosphère) program. The authors wish to thank the three anonymous reviewers for their helpful comments and Sylvie Renaud (IMS) for fruitful discusions. . - ISSN 0034-4257
   Перевод заглавия: Моделирование пассивного микроволнового излучения с наземных поверхностей: обзор последних результатов и применение к алгоритмам восстановления влажности почвы космическими аппаратами SMOS и SMAP в L-диапазоне
Кл.слова (ненормированные):
Atmospheric temperature -- Climate models -- Moisture -- Moisture control -- Scanning antennas -- Soils -- Vegetation -- Experimental campaign -- Microwave brightness temperature -- Passive microwave signatures -- Semiempirical models -- Soil moisture retrievals -- Surface soil moisture -- Surface temperatures -- System configurations -- Soil moisture
Аннотация: Two passive microwave missions are currently operating at L-band to monitor surface soil moisture (SM) over continental surfaces. The SMOS sensor, based on an innovative interferometric technology enabling multi-angular signatures of surfaces to be measured, was launched in November 2009. The SMAP sensor, based on a large mesh reflector 6 m in diameter providing a conically scanning antenna beam with a surface incidence angle of 40°, was launched in January of 2015. Over the last decade, an intense scientific activity has focused on the development of the SM retrieval algorithms for the two missions. This activity has relied on many field (mainly tower-based) and airborne experimental campaigns, and since 2010–2011, on the SMOS and Aquarius space-borne L-band observations. It has relied too on the use of numerical, physical and semi-empirical models to simulate the microwave brightness temperature of natural scenes for a variety of scenarios in terms of system configurations (polarization, incidence angle) and soil, vegetation and climate conditions. Key components of the inversion models have been evaluated and new parameterizations of the effects of the surface temperature, soil roughness, soil permittivity, and vegetation extinction and scattering have been developed. Among others, global maps of select radiative transfer parameters have been estimated very recently. Based on this intense activity, improvements of the SMOS and SMAP SM inversion algorithms have been proposed. Some of them have already been implemented, whereas others are currently being investigated. In this paper, we present a review of the significant progress which has been made over the last decade in this field of research with a focus on L-band, and a discussion on possible applications to the SMOS and SMAP soil moisture retrieval approaches. © 2017 Elsevier Inc.

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Держатели документа:
ISPA, INRA Bordeaux, France
USDA, Beltsville, MD, United States
NASA/GSFC, Greenbelt, MD, United States
KULeuven, Heverlee, Belgium
ECMWF, Reading, United Kingdom
Monash University, Australia
University of Rome Tor Vergata, Italy
Kirenski Institute, Krasnoyarsk, Russian Federation
CESBIO, Universite de Toulouse, CNES/CNRS/IRD/UPS, Toulouse, France
Netherlands Space Office (NSO), The Hague, Netherlands
Mississippi State University, MS, United States
Gamma Remote Sensing and WSL-Birmensdorf, Switzerland
NASA/JPL, Pasadena, CA, United States
CARTEL, University of Sherbrooke, Canada
ESA ESRIN, Roma, Italy

Доп.точки доступа:
Wigneron, J. -P.; Jackson, T. J.; O'Neill, P.; De Lannoy, G.; de Rosnay, P.; Walker, J. P.; Ferrazzoli, P.; Mironov, V. L.; Миронов, Валерий Леонидович; Bircher, S.; Grant, J. P.; Kurum, M.; Schwank, M.; Munoz-Sabater, J.; Das, N.; Royer, A.; Al-Yaari, A.; Al Bitar, A.; Fernandez-Moran, R.; Lawrence, H.; Mialon, A.; Parrens, M.; Richaume, P.; Delwart, S.; Kerr, Y.
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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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10.

New approach in modelling magnetic micro-structure and magnetization reversal / A. V. Izotov, B. A. Belyaev, An. Leksikov // 19th Soft Magnetic Materials Conference : [7-9 sep. 2009, Torino, Italy] : abstracts. - Torino, 2009. - Ст. B2-11

Доп.точки доступа:
Izotov, A. V.; Изотов, Андрей Викторович; Belyaev, B. A.; Беляев, Борис Афанасьевич; Leksikov, An. A.; Лексиков, Андрей Александрович; Soft Magnetic Materials Conference(19 ; 2009 ; SEP ; Torino, Italy)
}
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