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Temperature dependent elastic repulsion of colloidal nanoparticles with a polymer adsorption layer / A. P. Gavrilyuk [et al.] // Colloid Polym. Sci. - 2018. - Vol. 296, Is. 10. - P. 1689-1697, DOI 10.1007/s00396-018-4383-y. - 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). . - ISSN 0303-402X. - ISSN 1435-1536

РУБ Chemistry, Physical + Polymer Science
Рубрики:
STERICALLY-STABILIZED PARTICLES
DEPLETION FLOCCULATION
AGGREGATION
Кл.слова (ненормированные):
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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Держатели документа:
RAS, SB, Inst Computat Modeling, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Math & Comp Sci, Krasnoyarsk 660041, Russia.
Siberian Fed Univ, Lab Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia.
RAS, SB, Fed Res Ctr KSC, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian State Univ Sci & Technol, Krasnoyarsk 660014, Russia.

Доп.точки доступа:
Gavrilyuk, A. P.; Gerasimov, V. S.; Герасимов, Валерий Сергеевич; Ershov, A. E.; Ершов, Александр Евгеньевич; Karpov, S. V.; Карпов, Сергей Васильевич; 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)]
}
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Physical principles of the formation of a nanoparticle electric double layer in metal hydrosols / A. P. Gavrilyuk [et al.] // Colloid Polym. Sci. - 2020. - Vol. 298, Is. 1. - P. 1-7, DOI 10.1007/s00396-019-04573-8. - 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. . - ISSN 0303-402X. - ISSN 1435-1536
Кл.слова (ненормированные):
Nanoparticle -- Adsorption layer -- Elastic deformation -- Coagulation kinetics -- Elasticity modulus
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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Держатели документа:
Institute of Computational Modeling SB RAS, Krasnoyarsk, Russia
Siberian Federal University, Krasnoyarsk, Russia
L. V. Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Siberian State University of Science and Technology, Krasnoyarsk, Russia

Доп.точки доступа:
Gavrilyuk, A. P.; Isaev, I. L.; Gerasimov, V. S.; Герасимов, Валерий Сергеевич; Karpov, S. V.; Карпов, Сергей Васильевич
}
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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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Val'kov, V. V.
The magnetoelastic mechanism of singlet phase formation in a two-dimensional quantum antiferromagnet / V. V. Val'kov, V. A. Mitskan, G. A. Petrakovskii // J. Exp. Theor. Phys. - 2006. - Vol. 102, Is. 2. - P. 234-247, DOI 10.1134/S106377610602004X. - Cited References: 18 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
GROUND-STATE
   SPIN
   TRANSITION
   CUGEO3
   MODEL
Кл.слова (ненормированные):
Crystal lattices -- Elasticity -- Mathematical models -- Oscillations -- Phase diagrams -- Phase transitions -- Quantum theory -- Two dimensional -- Atomic representation -- Magnetoelastic mechanism -- Quantum antiferromagnets -- Singlet phase formation -- Antiferromagnetic materials
Аннотация: A model describing the second-order phase transition with respect to the magnetoelastic coupling parameter from the anti ferromagnetic (AFM) to the singlet state in a two-dimensional quantum magnet on a square lattice is proposed. The spectrum of elementary excitations in the singlet and AFM phases is calculated using an atomic representation, and the evolution of transverse and longitudinal branches of this spectrum is studied in the vicinity of the transition point. It is established that the AFM to singlet phase transition is related to softening of the longitudinal branch of oscillations. In the singlet phase, the gap plays the role of a parameter characterizing the distance to the phase transition point. It is shown that the spectrum of transverse oscillations in the AFM phase corresponds to the Goldstone boson. Based on an analysis of the stability of the spectrum of elementary excitations, a phase diagram is constructed that determines the regions of the existence of phases with plaquette-deformed lattices.

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Держатели документа:
Russian Acad Sci, Siberian Div, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660074, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660075, Russia
ИФ СО РАН
Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Krasnoyarsk State Technical University, Krasnoyarsk, 660074, Russian Federation
Krasnoyarsk State University, Krasnoyarsk, 660075, Russian Federation

Доп.точки доступа:
Mitskan, V. A.; Мицкан, Виталий Александрович; Petrakovskii, G. A.; Петраковский, Герман Антонович; Вальков, Валерий Владимирович
}
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    Theoretical study of elastic properties of SiC nanowires of different shapes / P. B. Sorokin [et al.] // J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P. 4992-4997, DOI 10.1166/jnn.2010.2424. - 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/SUP. - Финансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University . - ISSN 1533-4880. - ISSN 1533-4899
Рубрики:
INITIO MOLECULAR-DYNAMICS
   SILICON-CARBIDE
   THERMAL-STABILITY
   CARBON NANOTUBES
   NANORODS
   GROWTH
   SURFACES
   NANOCRYSTALS
   POTENTIALS
   CONSTANTS
Кл.слова (ненормированные):
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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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, D.G.; Kvashnin, A.G.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.
}
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    Theoretical Study of Atomic Structure and Elastic Properties of Branched Silicon Nanowires / P. B. Sorokin [et al.] // ACS Nano. - 2010. - Vol. 4, Is. 5. - P. 2784-2790, DOI 10.1021/nn9018027. - 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] . - MAY. - ISSN 1936-0851
Рубрики:
ELECTRONIC-PROPERTIES
   BUILDING-BLOCKS
   NANOCRYSTALS
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, A.G.; Kvashnin, D.G.; Filicheva, J.A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.; Fedorov, A. S.; Федоров, Александр Семенович
}
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Orlov, Yu. S.
Magnetic properties and spin crossover in transition metal oxides with d5 Ions at high pressures / Y. S. Orlov, S. V. Nikolaev, S. G. Ovchinnikov // J. Exp. Theor. Phys. - 2019. - Vol. 129, Is. 6. - P. 1062-1069, DOI 10.1134/S1063776119120185. - Cited References: 33. - This study was supported by the Russian Science Foundation (project no. 18-12-00022) . - ISSN 1063-7761
Кл.слова (ненормированные):
Antiferromagnetic materials -- Antiferromagnetism -- Chemical bonds -- Elasticity -- Electronic states -- Ferromagnetic materials -- Ferromagnetism -- Magnetic properties -- Paramagnetism -- Phase diagrams -- Transition metals
Аннотация: We analyze the influence of cooperative effects on the magnetic properties and spin crossover between the high-spin (HS) term S = 5/2 and low-spin (LS) term S = 1/2 in Mott–Hubbard dielectrics with 3d5 ions under high pressures. Two cooperation mechanisms (superexchange interaction and effective interaction via the elastic system) are considered. The sign of the exchange interaction changes because of the crossover from the antiferromagnetic in the HS state to the ferromagnetic in the LS state. In view of the large difference between the ionic radii of the HS and LS states, the systems with spin crossover acquire an additional strong coupling via the elastic system. Using the Hubbard operator representation and considering the electronic states of the two terms simultaneously, we obtain the effective Hamiltonian with allowance for the cooperative effects. The magnetic phase diagram and the spin crossover are investigated in the mean field approximation. It is shown that the inclusion of cooperative effects at low temperatures leads to a first-order phase transition between the antiferromagnetic HS state and the ferromagnetic LS state. At higher temperatures, more complicated sequences of phase transitions are possible upon an increase in pressure, including the HS paramagnet–HS antiferromagnet–LS paramagnet and HS antiferromagnet–LS paramagnet–LS ferromagnet transitions.

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Публикация на русском языке Орлов, Юрий Сергеевич. Магнитные свойства и спиновый кроссовер при высоких давлениях в окислах переходных металлов с d5-ионами [Текст] / Ю. С. Орлов, С. В. Николаев, С. Г. Овчинников // Журн. эксперим. и теор. физ. - 2019. - Т. 156 Вып. 6. - С. 1165-1174

Исправлено Orlov Yu. S. Erratum to: Magnetic properties and spin crossover in transition metal oxides with d5 ions at high pressures [Текст] / Y. S. Orlov, S. V. Nikolaev, S. G. Ovchinnikov // J. Exp. Theor. Phys. - 2020. - Vol. 131 Is. 2.- P.374-374

Держатели документа:
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Science Center,” Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Nikolaev, S. V.; Николаев, Сергей Викторович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Орлов, Юрий Сергеевич
}
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    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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The examination of frequency dependences of elastic waves velocities and their attenuation in heterogeneous mediums / P. P. Turchin [et al.] // Proceedings - IEEE Ultrasonics Symposium. - 2007. - Ст. 4409985. - P. 1637-1640, DOI 10.1109/ULTSYM.2007.412 . - ISBN 1051. - ISBN 1424413834; 9781424413836
Кл.слова (ненормированные):
Automation of measurings -- Ceramics -- Composites -- Elastic properties -- Physical acoustics -- Sound signal attenuation -- Elastic waves -- Elasticity -- Waves -- Automation of measurings -- Ceramics -- Composites -- Elastic properties -- Frequency dependences -- Frequency ranging -- Physical acoustics -- Sound signal attenuation -- Ultrasonics
Аннотация: The pulse - phase method for examination of ultrasonic waves propagation in materials, including mediums with high attenuation of a sound was designed. By automation methods of measurings the opportunity of determination the elastic waves velocities with an frequency range 100 kHz - 30 MHz with the resolution on frequency of 10-6 Hz is implemented. The phase method and a method of the frequency strobing for recording impulses are realized. These methods allow to define with precision not worse than 10-9 second the time of ultrasonic waves propagation. Requirements to the minimum linear dimensions of samples are restricted by the method sensitivity only. Velocities of elastic waves and their signal attenuation in ceramic and composites are measured. В© 2007 IEEE.

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Доп.точки доступа:
Turchin, P. P.; Parfenov, A. A.; Beletsky Jun, V. V.; Volzhentcev, A. A.; Ruzanov, V. M.; Aleksandrov, K. S.; Александров, Кирилл Сергеевич; IEEE International Ultrasonics symposium(2007 ; Oct. ; 28-31 ; New York, USA)
}
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10.

Bulk acoustic waves propagation in Li2B4O7 piezoelectric crystals under the static uniaxial mechanical pressure / K. S. Aleksandrov [et al.] // Proceedings of the Annual IEEE International Frequency Control Symposium / Annual frequency control symposium (54 ; 2000 ; Jun. ; 7-9 ; Kansas, MO). - 2000. - P. 214-217. - Cited References: 8 . - ISBN 01616404
Кл.слова (ненормированные):
Acoustic wave transmission -- Acoustic wave velocity -- Elasticity -- Lithium compounds -- Mathematical models -- Permittivity -- Piezoelectricity -- Pressure effects -- Single crystals -- Electromechanical constants -- Piezoelectric crystal -- Piezoelectric materials
Аннотация: The influence of uniaxial mechanical stresses on bulk acoustic waves velocity in piezoelectric crystals Li2B4O7 has been investigated. Electromechanical constants have determined.

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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Turchin, P. P.; Sorokin, B. P.; Karpovich, A. A.; Nefedov, V. A.; Annual frequency control symposium(54 ; 2000 ; Jun. ; 7-9 ; Kansas, MO)
}
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