E 43 Elastic properties and stability of crystalline silicon nanoparticles. Computer experiment. [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. A. Galasheva // Poverkhnost. - 2007. - № 10. - С. 60-67 Рубрики: ФИЗИКА Кл.слова (ненормированные): ELASTIC PROPERTIES |
M 79 Molecular dynamics simulation of the physicochemical properties of silicon nanoparticles containing 73 atoms [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. R. Rakhmanova // Glass Physics and Chemistry. - 2007. - Vol. 33, № 1. - С. 86-95 Рубрики: ФИЗИКА Кл.слова (ненормированные): MOLECULAR DYNAMICS Аннотация: The physicochemical properties of 73-atom silicon nanoparticles that have a crystal structure, a random atomic packing, and a packing formed by inserting a 13-atom icosahedron into a 60-atom fullerene are investigated using the molecular dynamics method. Analysis of the behavior of the internal energy, the radial distribution function, the distribution of bond angles, and the specific heat at a constant pressure C p in the temperature range 10–1710 K indicates that a crystalline nanoparticle undergoes melting at a temperature of 710 K and that the structural transformations occurring in particles with an irregular atomic packing exhibit specific features. It is demonstrated that the temperature dependence of the self-diffusion coefficient follows a linear behavior. Local deviations from the linear behavior are most pronounced for the crystalline nanoparticle. \\\\Expert2\\NBO\\Glass Physics and Chemistry\\2007, v. 33, N 1, p.85.pdf |
C 74 Computer study of structure of vitreous and amorphous silicon nanoparticles [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. A. Galasheva // Poverkhnost. - 2006. - № 1. - С. 41-49 Рубрики: ФИЗИКА Кл.слова (ненормированные): SILICON |
S 61 Simulation of noncrystalline silicon nanoparticles: a computer experiment [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. R. Rakhmanova // Glass Physics and Chemistry. - 2006. - Vol. 32, № 1. - С. 99-105 Рубрики: ФИЗИКА Кл.слова (ненормированные): SILICON Аннотация: The physical properties of vitreous and amorphous silicon nanoparticles containing 300, 400, and 500 atoms are investigated by the molecular dynamics method. For a limited number of degrees of freedom, the internal energy of the amorphous phase is often less than the internal energy of the vitreous phase. The structure of the central region of silicon nanoparticles is studied in detail by constructing Voronoi polyhedra, which make it possible to determine the mean length of bonds and their number. The differences between the structures of nanoparticles in the amorphous and vitreous states are determined by the differences in the distribution of angles between Si-Si bonds and the distribution of bond lengths. Local arrangements of atoms in vitreous silicon nanoparticles are characterized by larger variations in the interatomic distances. The self-diffusion coefficients determined from mean-square atomic displacements are smaller for amorphous nanoparticles due to dominant diffusion over dangling Si-Si bonds. \\\\Expert2\\NBO\\Glass Physics and Chemistry\\2006, v. 32, N. 1, p.99.pdf |
C 74 Computer Study of Glass-Like and Amorphous Silicon Nanoparticles [] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. A. Galasheva // Поверхность. - 2006. - N 1. - С. 41-49: il., tabl. - Bibliogr.: p. 48-49 (26 ref.) . - ISSN 0207-3528 Рубрики: ФИЗИКА Кл.слова (ненормированные): GLASS-LIKE AND AMORPHOUS -- SILICON NANOPARTICLES -- VORONOI POLYHEDRA CONSTRUCTION Аннотация: Structural properties of vitreous and amorphous silicon nanoparticles containing 300, 400 and 500 atoms were investigated by the molecular dynamics method. The calculated nanoparticles radial distribution Functions and angular distributions of adjoining atoms were compared with the appropriate bulk Si-glass functions. The structure of the central part of silicon nanoparticles was investigatied in detail with the assistance of Voronoi polyhedra construction. The prevalence of five and six fold rings in Si-glasses nanoparticles and the domination of pentagons in amorphous silicon particles were revealed. The lengths of the Si-Si bonds and the number of bonds per atom were determined for nanoparticles under investigated conditions |
P 80 Polukhin, V. A. Structure and thermal stability of noncrystalline silicon nanoparticles during heating and melting / V. A. Polukhin, A. E. Galashev // RUSSIAN METALLURGY. - 2010. - Vol. 2010, № 2. - С. 116-123 Рубрики: ФИЗИКА Кл.слова (ненормированные): KINETIC PROPERTIES -- NANOPARTICLES -- GLASSY NANOPARTICLES \\\\Expert2\\NBO\\Russian Metallurgy\\2010, N. 2, p.116.pdf |
P 80 Polukhin, V. A. Effect of the character of the (Ni, Pd) cluster/graphene interatomic bonds on the thermosize effects and structural-isomeric transitions [Электронный ресурс] / V. A. Polukhin, E. D. Kurbanova, A. E. Galashev // RUSSIAN METALLURGY. - 2012. - №8. - P696-704 Рубрики: ФИЗИКА Кл.слова (ненормированные): COMPREHENSIVE ANALYSIS -- HEATING CONDITIONS -- INTERATOMIC BONDS Аннотация: The thermal evolution of nanoclusters is studied by molecular dynamics simulation to analyze the nucleation and kinetics of the kinetic processes that determine the basic factors of the onset of premelting and the loss of thermal stability of a two-dimensional system of transition-metal (Pd, Ni) nanoclusters located on a graphene substrate. A comprehensive analysis reveals the effect of the initial structural characteristics of nanoclusters, the heating conditions, and the kinetic factors during thermally activated diffusion on the nanostructuring in the thermal evolution of the nanoclusters. This evolution includes the following stages: isomerization, quasi-melting, and the decomposition of a given regular structure; it is classified as an order-disorder transition and as an analog of phase transitions in macroscopic systems on the nanoscale |
G 15 Galashev, A. E. Computer-assisted study of silver absorption by porous silicon dioxide nanoparticles [Электронный ресурс] / A. E. Galashev, V. A. Polukhin // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2011. - Vol.73, №6. - P761-767 Рубрики: ФИЗИКА Кл.слова (ненормированные): IR ABSORPTION -- STRETCHING VIBRATIONS -- SURFACE GROUPS Аннотация: The absorption of silver atoms by porous silicon dioxide particles is studied by the molecular dynamics method. Upon the absorption of silver atoms, (SiO 2) 50 nanoparticles do not increase their volume. A particle is divided into two unequal parts by an island shell formed from SiO 2 structural units, which causes anisotropy in the electrical and thermal conductivity of the nanocomposite. IR absorption and emission spectra, Raman spectra, as well as the number of electrons active with respect to IR radiation are calculated. The calculated absorption spectra show the mode corresponding to the stretching vibrations of Si-O surface groups. The addition of silver atoms to nanoparticles can enhance significantly the power of heat radiation emission |
E 43 Elastic properties and stability of crystalline silicon nanoparticles. Computer experiment. [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. A. Galasheva // Poverkhnost. - 2007. - № 10. - С. 60-67 Рубрики: ФИЗИКА Кл.слова (ненормированные): ELASTIC PROPERTIES |
M 79 Molecular dynamics simulation of the physicochemical properties of silicon nanoparticles containing 73 atoms [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. R. Rakhmanova // Glass Physics and Chemistry. - 2007. - Vol. 33, № 1. - С. 86-95 Рубрики: ФИЗИКА Кл.слова (ненормированные): MOLECULAR DYNAMICS Аннотация: The physicochemical properties of 73-atom silicon nanoparticles that have a crystal structure, a random atomic packing, and a packing formed by inserting a 13-atom icosahedron into a 60-atom fullerene are investigated using the molecular dynamics method. Analysis of the behavior of the internal energy, the radial distribution function, the distribution of bond angles, and the specific heat at a constant pressure C p in the temperature range 10–1710 K indicates that a crystalline nanoparticle undergoes melting at a temperature of 710 K and that the structural transformations occurring in particles with an irregular atomic packing exhibit specific features. It is demonstrated that the temperature dependence of the self-diffusion coefficient follows a linear behavior. Local deviations from the linear behavior are most pronounced for the crystalline nanoparticle. \\\\Expert2\\NBO\\Glass Physics and Chemistry\\2007, v. 33, N 1, p.85.pdf |
C 74 Computer study of structure of vitreous and amorphous silicon nanoparticles [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. A. Galasheva // Poverkhnost. - 2006. - № 1. - С. 41-49 Рубрики: ФИЗИКА Кл.слова (ненормированные): SILICON |
S 61 Simulation of noncrystalline silicon nanoparticles: a computer experiment [Текст] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. R. Rakhmanova // Glass Physics and Chemistry. - 2006. - Vol. 32, № 1. - С. 99-105 Рубрики: ФИЗИКА Кл.слова (ненормированные): SILICON Аннотация: The physical properties of vitreous and amorphous silicon nanoparticles containing 300, 400, and 500 atoms are investigated by the molecular dynamics method. For a limited number of degrees of freedom, the internal energy of the amorphous phase is often less than the internal energy of the vitreous phase. The structure of the central region of silicon nanoparticles is studied in detail by constructing Voronoi polyhedra, which make it possible to determine the mean length of bonds and their number. The differences between the structures of nanoparticles in the amorphous and vitreous states are determined by the differences in the distribution of angles between Si-Si bonds and the distribution of bond lengths. Local arrangements of atoms in vitreous silicon nanoparticles are characterized by larger variations in the interatomic distances. The self-diffusion coefficients determined from mean-square atomic displacements are smaller for amorphous nanoparticles due to dominant diffusion over dangling Si-Si bonds. \\\\Expert2\\NBO\\Glass Physics and Chemistry\\2006, v. 32, N. 1, p.99.pdf |
C 74 Computer Study of Glass-Like and Amorphous Silicon Nanoparticles [] / A. E. Galashev, V. A. Polukhin, I. A. Izmodenov, O. A. Galasheva // Поверхность. - 2006. - N 1. - С. 41-49: il., tabl. - Bibliogr.: p. 48-49 (26 ref.) . - ISSN 0207-3528 Рубрики: ФИЗИКА Кл.слова (ненормированные): GLASS-LIKE AND AMORPHOUS -- SILICON NANOPARTICLES -- VORONOI POLYHEDRA CONSTRUCTION Аннотация: Structural properties of vitreous and amorphous silicon nanoparticles containing 300, 400 and 500 atoms were investigated by the molecular dynamics method. The calculated nanoparticles radial distribution Functions and angular distributions of adjoining atoms were compared with the appropriate bulk Si-glass functions. The structure of the central part of silicon nanoparticles was investigatied in detail with the assistance of Voronoi polyhedra construction. The prevalence of five and six fold rings in Si-glasses nanoparticles and the domination of pentagons in amorphous silicon particles were revealed. The lengths of the Si-Si bonds and the number of bonds per atom were determined for nanoparticles under investigated conditions |
P 80 Polukhin, V. A. Structure and thermal stability of noncrystalline silicon nanoparticles during heating and melting / V. A. Polukhin, A. E. Galashev // RUSSIAN METALLURGY. - 2010. - Vol. 2010, № 2. - С. 116-123 Рубрики: ФИЗИКА Кл.слова (ненормированные): KINETIC PROPERTIES -- NANOPARTICLES -- GLASSY NANOPARTICLES \\\\Expert2\\NBO\\Russian Metallurgy\\2010, N. 2, p.116.pdf |
P 80 Polukhin, V. A. Effect of the character of the (Ni, Pd) cluster/graphene interatomic bonds on the thermosize effects and structural-isomeric transitions [Электронный ресурс] / V. A. Polukhin, E. D. Kurbanova, A. E. Galashev // RUSSIAN METALLURGY. - 2012. - №8. - P696-704 Рубрики: ФИЗИКА Кл.слова (ненормированные): COMPREHENSIVE ANALYSIS -- HEATING CONDITIONS -- INTERATOMIC BONDS Аннотация: The thermal evolution of nanoclusters is studied by molecular dynamics simulation to analyze the nucleation and kinetics of the kinetic processes that determine the basic factors of the onset of premelting and the loss of thermal stability of a two-dimensional system of transition-metal (Pd, Ni) nanoclusters located on a graphene substrate. A comprehensive analysis reveals the effect of the initial structural characteristics of nanoclusters, the heating conditions, and the kinetic factors during thermally activated diffusion on the nanostructuring in the thermal evolution of the nanoclusters. This evolution includes the following stages: isomerization, quasi-melting, and the decomposition of a given regular structure; it is classified as an order-disorder transition and as an analog of phase transitions in macroscopic systems on the nanoscale |
G 15 Galashev, A. E. Computer-assisted study of silver absorption by porous silicon dioxide nanoparticles [Электронный ресурс] / A. E. Galashev, V. A. Polukhin // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2011. - Vol.73, №6. - P761-767 Рубрики: ФИЗИКА Кл.слова (ненормированные): IR ABSORPTION -- STRETCHING VIBRATIONS -- SURFACE GROUPS Аннотация: The absorption of silver atoms by porous silicon dioxide particles is studied by the molecular dynamics method. Upon the absorption of silver atoms, (SiO 2) 50 nanoparticles do not increase their volume. A particle is divided into two unequal parts by an island shell formed from SiO 2 structural units, which causes anisotropy in the electrical and thermal conductivity of the nanocomposite. IR absorption and emission spectra, Raman spectra, as well as the number of electrons active with respect to IR radiation are calculated. The calculated absorption spectra show the mode corresponding to the stretching vibrations of Si-O surface groups. The addition of silver atoms to nanoparticles can enhance significantly the power of heat radiation emission |