Том 60, № 5 (2018)

The dynamic and thermal properties of nanostructured materials based on aluminum with the periodic inclusions of Ti or Zr clusters have been investigated by the method of molecular dynamics. The elastic moduli, spectral vibrational densities of states, and temperature dependences of heat capacity for different Ti–Al and Zr–Al systems have been obtained. The effect of specific features of the phonon spectrum on the heat capacity of the nanocomposite lattice has been examined. It is shown that the ordering type and size of Ti/Zr clusters in the aluminum matrix significantly affect the elastic properties and heat capacity. The results obtained can be used for fabricating new aluminum-, titanium-, and zirconium-based composites with the desired properties.

The structural and mechanical properties of gallium oxide films grown on silicon crystallographic planes (001), (011), and (111) with a buffer layer of silicon carbide are investigated. Nanoindentation was used to study the elastoplastic properties of gallium oxide and also to determine the elastic recovery parameter of the films under study. The tensile strength, hardness, elasticity tensor, compliance tensor, Young’s modulus, Poisson’s ratio, and other characteristics of gallium oxide were calculated using quantum chemistry methods. It was found that the gallium oxide crystal is auxetic because, for some stretching directions, the Poisson’s ratio takes on negative values. The calculated values correspond quantitatively to the experimental data. It is concluded that the elastoplastic properties of gallium oxide films approximately correspond to the properties of bulk crystals and that a change in the orientation of the silicon surface leads to a significant change in the orientation of gallium oxide.

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg₂Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

The effect of the particle size and specific surface area of silver sulfide powders on their density measured by the helium pycnometry method has been studied. Powders with different average particle sizes have been synthesized by hydrochemical deposition. The particle size of the silver sulfide powders has been determined by the Brunauer–Emmett–Teller method according to molecular nitrogen adsorption isotherms and, in the case of fine powders, by X-ray diffraction analysis according to diffraction reflection broadening. It has been shown that the density of the fine powders measured by helium pycnometry is underestimated compared with the true density, owing to the adsorption of helium by the highly developed surface of these powders.

The thin-film In_xAl_yGa_{1 – x – y}As_zSb_{1 – z}/GaSb heterostructures have been grown from liquid phase in a temperature gradient. The growth kinetics, the composition, the structural perfection, and the luminescence properties of the InAlGaAsSb thin films grown on a GaSb substrate have been studied.

The characteristics of Li+-ion conductivity σdc of structural γ modifications of Li₃R₂(PO₄)₃ compounds (R = Fe, Sc) existing in the superionic state have been investigated by impedance spectroscopy. The type of structural framework [R₂P₃O₁₂]_∞^3- affects the σdc value and the σdc activation enthalpy in these compounds. The ion transport activation enthalpy in γ-Li₃R₂(PO₄)₃ (ΔH_σ = 0.31 ± 0.03 eV) is lower than in γ-Li₃Fe₂(PO₄)₃ (ΔH_σ = 0.36 ± 0.03 eV). The conductivity of γ-Li₃Fe₂(PO₄)₃ (σ_dc = 0.02 S/cm at 573 K) is twice as high as that of γ-Li₃R₂(PO₄)₃. A decrease in temperature causes a structural transformation of Li₃R₂(PO₄)₃ from the superionic γ modification (space group Pcan) through the intermediate metastable β modification (space group P2₁/n) into the “dielectric” α modification (space group P2₁/n). Upon cooling, σdc for both phosphates decreases by a factor of about 100 at the superionic TSIC transition. In Li₃Fe₂(PO₄)₃ σdc gradually decreases in the temperature range T_SIC = 430–540 K, whereas in Li₃R₂(PO₄)₃ σdc undergoes a jump at T_SIC = 540 ± 25 K. Possible crystallochemical factors responsible for the difference in the σdc and ΔH_σ values and the thermodynamics and kinetics of the superionic transition for Li₃R₂(PO₄)₃ are discussed.

EPR spectra of a CaF₂ single crystal that was grown from melt containing a small addition of NdF₃ were studied. Signals corresponding to tetragonal centers of Nd³⁺ ions and cubic centers of Er3+ and Yb3+ ions were found. Superhyperfine structure (SHFS) in the spectra of the Nd³⁺ ions was observed for the first time in this crystal; parameters of the superhyperfine interaction of the Nd³⁺ ions with the nearest nine fluorine ions were determined. The dependence of the resolution of the Nd³⁺ EPR spectrum SHFS on the incident microwave power at the temperature of T ≈ 6 K was studied. Obtained results are discussed and compared with the literature data.

The mechanism of excitation and propagation of spin waves in Ge: Mn thin films with different nominal manganese concentrations (2, 4, and 8 at % Mn) with percolation magnetic ordering is explored. Concentration dependencies of Curie temperature T_C(n) and spin wave rigidity D(n) are determined, which enables to find the index of correlation distance. An exotic percolation magnetic state of samples of Ge: Mn thin films is confirmed by rectifying experimental dependences D(n) and D/T_C(n) in coordinates accepted in the percolation theory.

In this paper, we have studied the crystal structure of strontium-substituted manganite and ytterbium ferromanganites Yb_0.82Sr_0.18Mn_{1 – x}Fe_xO₃ (x = 0–0.2) by using X-ray diffraction analysis. Magnetic microstructure has been studied by electron paramagnetic resonance and nuclear gamma-resonance (Mössbauer) spectroscopy. We have observed phase separation in the ceramics for antiferromagnetic, superparamagnetic, and ferromagnetic phases.

Nonuniform deformation induced in thin single-crystal KTaO₃ plates by an external electric field is studied by the interferometric method.

The kinetics of an induced phase transition in single-crystal relaxor solid solutions 33PbIn_1/2Nb_1/2O₃–35PbMg_1/3Nb_2/3O₃–32PbTiO₃ and PbMg_1/3Nb_2/3O₃–29PbTiO₃ under application of an electric field along three directions [001], [011], and [111] at room temperature is studied. Joint measurements of optical transmission at different wavelengths, dielectric properties, and attenuation of sound are carried out. It was found that, even in small fields (E ~ 2 kV/cm) applied in the [011] and [111] directions, the maximum changes in all three characteristics as well as the coincidence of the time dependences of the optical transmission at different wavelengths of light occur in the same time interval. It is established that, in the same interval of fields along the [001] direction, the anomalies of the optical properties do not coincide in time with the anomalies of the acoustic and dielectric properties. The results obtained are explained by the induction of single-domain and multidomain phases.

First-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young’s modulus E of nickel silicides (i.e., β-Ni₃Si, δ-Ni₂Si, θ-Ni₂Si, ε-NiSi, and θ-Ni₂Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni₂Si and θ-Ni₂Si, when the stress is applied, while that for β-Ni₃Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni₃Si > δ-Ni₂Si > θ-Ni₂Si > ε-NiSi > θ-Ni₂Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ε-NiSi > β-Ni₃Si > δ-Ni₂Si > θ-Ni₂Si > θ-Ni₂Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C_p of nickel silicides are proportional to T³ at low temperature, subsequently, αV and C_p show modest linear change at high temperature, whereas C_v obeys the Dulong-Petit limit. In addition, β-Ni₃Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel–silicon alloys.

A method of estimating the interatomic pair interaction potential parameters for a binary substitution alloy with consideration for the deviation of its lattice parameter from the Vegard law is proposed. This method is used as a basis to calculate the Debye temperature and Grüneisen parameters of a SiGe alloy. It is shown that all these function nonlinearly variate with a change in the germanium concentration. Based on this technique and Lindemann's melting criterion, a method for calculating the liquidus and solidus temperatures of a disordered substitution alloy is proposed. The method is tested on the SiGe alloy and demonstrates good agreement with experimental data. It is shown that when the size of a nanocrystal of a solid substitution solution decreases, the difference between the liquidus and solidus temperatures decreases the more, the more noticeably the nanocrystal shape is deflected from the most energetically optimal shape.

It is established both experimentally and by calculations that the nuclei of CuCl phase do not form in the solid solution of CuCl in the glass at the temperature T_u ≥ 600°C. At the temperature of 500°C, nuclei do not form due to a low diffusion coefficient. In the temperature range of 500–600°C maximums of the flow of new clusters and the critical radius are almost at the same temperature. The supersaturation is minimal in the area of maximum. The experimental dependence of the formation rate of CuCl clusters on temperature is in a good agreement with the calculated one. It is shown that the concentration of nuclei, its average radius, and the width of distribution by radii can be effectively controlled using the cooling “on the top.” The narrow distributions of CuCl clusters in the glass with the relative half-width of about 3.7% are obtained.

Heteroepitaxial Sr_0.61Ba_0.39Nb₂O₆ films have been formed on MgO(001) substrates by RF deposition in an oxygen atmosphere. The film orientation with respect to the substrate is investigated using X-ray diffraction. The permittivity dispersion parameters in the visible range are determined by measuring optical transmission spectra. The films are found to have a wider band gap and a smaller refractive index as compared with the single-crystal material.

Mn doped ZnO nanorods were prepared by chemical precipitation method. The micro-structural and structural properties of the nanorods were calculated from the X-ray diffraction technique. The formed nanorods was seen in the scanning electron microscopy. The purity of the sample was confirmed by the energy dispersive X-ray analysis (EDX). The optical properties were studied using UV-Vis spectroscopy and photoluminescence. In the photoluminescence spectrum, the peaks due to recombination of free electrons, oxygen vacancy and intrinsic defects were observed. The magnetic properties were studied using vibrating sample magnetometer (VSM) and the paramagnetic nature of the material was confirmed.

The peculiarities of the phase composition and electronic structure of aluminum–silicon composite films near the Al_0.75Si_0.25 composition obtained by the magnetron and ion-beam sputtering methods on a Si(100) silicon substrate are studied using the X-ray diffraction techniques and ultrasoft X-ray emission spectroscopy. In addition to silicon nanocrystals of about 25 nm in size, an ordered solid solution corresponding to the previously unknown Al₃Si phase is formed in magnetron sputtering on a polycrystalline Al matrix. Films obtained by ion-beam sputtering of the composite target are found to be monophasic and contained only one phase of an ordered solid solution of aluminum silicide Al₃Si of the Pm3m cubic system with the primitive cell parameter a = 4.085 Å. However, subsequent pulsed photon annealing of the composite with different radiation doses from 145 to 216 J/cm² gives rise to the partial decomposition of the Al₃Si phase with the formation of free metallic aluminum and silicon nanocrystals with sizes in the range from 50 to 100 nm, depending on the pulsed photon radiation dose.

The unoccupied electron states and the boundary potential barrier during deposition of ultrathin films of dimethyl-substituted thiophene–phenylene coolygomers of the type of CH₃–phenylene–thiophene–thiophene–phenylene–CH₃ (CH₃–PTTP–CH₃) on an oxidized silicon surface have been studied. The electronic characteristics have been measured in the energy range from 5 to 20 eV above the Fermi level using total current spectroscopy (TCS). The structure of the CH₃–PTTP–CH₃ film surfaces has been studied by atomic force microscopy (AFM), and the atomic compositions of the films have been studied by X-ray photoelectron spectroscopy (XPS). The changes in the maximum intensities measured by the TCS method obtained from the deposited CH₃–PTTP–CH₃ film and from the substrate during increasing in the organic coating thickness to 6 nm is discussed. The formation of the boundary potential barrier in the n-Si/SiO₂/CH₃–PTTP–CH₃ is accompanied by the decrease in the surface work function from 4.2 ± 0.1 to 4.0 ± 0.1 eV as the organic coating thickness increases to 3 nm. The ratio of atomic concentrations C: S in the CH₃–PTTP–CH₃ films well corresponds to the chemical formula of CH₃–PTTP–CH₃ molecules. The roughness of the CH₃–PTTP–CH₃ coating surface was not higher than 10 nm on the ~10 × 10 μm areas as the total CH₃–PTTP–CH₃-layer thickness was about 100 nm.

A pyrolyzate of iron phthalocyanine is studied by Mössbauer spectroscopy and transmission electron microscopy. The phase composition and magnetic state were found for pyrolysis products (α-Fe, γ-Fe, Fe₃C, and magnetite). Morphological features of carbon and iron-containing phases (metal particles of various shapes and sizes, as well as carbon nanotubes, carbon hollow nanopolihedra, and nongraphitized carbon) are determined. The morphology and structure of iron phthalocyanine pyrolyzates and diphthalocyanines of rare-earth elements are analyzed.

It is shown that during low-temperature (300–500 K) intercalation of sodium atoms into thin multilayer graphene and graphite films on rhenium the first graphene layer plays the role of a trap to which atoms coming on the surface diffuse through a graphite film. The intercalation phase of the interlayer space in the graphite bulk is actively filled at a sodium atoms concentration under the first graphene layer close to the maximum possible (2 ± 0.5) × 10¹⁴ cm^–2. This phase capacity is proportional to the graphite film thickness that can be varied in this work from one graphene layer to ~50 atomic layers. The diffusion energy E_d of Na atoms through the graphite film was estimated to be E_d ≈ 1.4 eV.