


Том 59, № 4 (2017)
- Год: 2017
- Статей: 30
- URL: https://bakhtiniada.ru/1063-7834/issue/view/12472
Metals
Pseudospinodal in the Monte Carlo simulation of the decomposition of an alloy
Аннотация
A hypothesis about the existence of a pseudospinodal separating the homogeneous and heterogeneous nucleation regions in the phase diagram of a binary alloy has been proposed on the basis of the results obtained from the Monte Carlo simulation of the decomposition in a simple system with a short-range attractive potential of the impurity atoms.



Short-range order and nonstoichiometry in titanium monoxide TiOy from DFT calculations
Аннотация
Structural models of short-range order in the arrangement of structural vacancies have been proposed for stoichiometric and nonstoichiometric compositions of titanium monoxide TiOy. A combined effect of the short-range order and nonstoichiometry on the ground-state energy and the electronic structure of the compound has been investigated using the first-principles methods. The energetically favorable models of short-range order reproduce the local distribution of atoms and vacancies, which is characteristic of the Ti5O5(mon) and Ti5O5(cub) superstructures. In these models, the correlations between the vacancies of the metal sublattice and the vacancies of the nonmetal sublattice make a more significant contribution to the decrease in the energy of the compound as compared with the correlations between the vacancies in only one of the sublattices.



Synthesis and conductive properties of nanoisland Sn, Al, and Cu films
Аннотация
Nanoisland Sn, Al, and Cu films were synthesized on dielectric substrates and their morphology and conductive properties were investigated. It is shown that the initial effective film thickness significantly affects the morphological parameters of nanoislands. Study of the surface conductivity of the films at the condensation stage revealed the conductivity drop after termination of the deposition, which is related to the nanostructuring processes. It was found that the temperature dependences of the film conductivity include three portions: the low-temperature portion of the activation growth, the decrease upon nanostructuring, and the high-temperature portion of the activation growth.



Dynamic fracture of the surface of an aluminum alloy under conditions of high-speed erosion
Аннотация
The kinetics of fracture and deformation of the standard aluminum alloy AD1 and a similar alloy subjected to severe plastic deformation by high-pressure torsion under conditions of high-speed erosion has been investigated. It has been shown that, with an increase in the loading rate, the fraction of the brittle component on the fracture surface of the standard material, as well as the thickness of the damaged layer, increases more significantly than that for the material after the severe plastic deformation by high-pressure torsion. A relationship of the surface roughness of the material after the erosion with the loading rate and the thickness of the erosion-damaged layer has been established.



Semiconductors
Magnetic capacitance of the GdxBi1–xFeO3 thin films
Аннотация
The capacitance, inductance, and dissipation factor of the GdxBi1–xFeO3 films were measured in the temperature range of 100 K < T < 800 K in magnetic fields of up to 8 kOe at frequencies of 0.1–100 kHz. The magnetic susceptibility maxima in the low-temperature region and dependences of the relaxation time and inductance on prehistory of the films cooled in zero and nonzero magnetic fields are established. The giant increase in magnetic capacitance in the external bias electric field is found. The results obtained are explained by the domain structure transformation in external electric and magnetic fields.



Misfit dislocation locking and rotation during gallium nitride growth on SiC/Si substrates
Аннотация
The effect of changing the misfit dislocation propagation direction during GaN layer growth on the AlN/SiC/Si(111) structure surface is detected. The effect is as follows. As the GaN layer growing on AlN/SiC/Si(111) reaches a certain thickness of ~300 nm, misfit dislocations initially along the layer growth axis stop and begin to move in the direction perpendicular to the growth axis. A theoretical model of AlN and GaN nucleation on the (111) SiC/Si face, explaining the effect of changing the misfit dislocation motion direction, is constructed. The effect of changing the nucleation mechanism from the island one for AlN on SiC/Si(111) to the layer one for the GaN layer on AlN/SiC/Si is experimentally detected and theoretically explained.



Anisotropy of the mean free paths of phonons in single-crystal films of germanium, silicon, and diamond at low temperatures
Аннотация
The physical aspects of the influence of the elastic energy anisotropy of crystals on the anisotropy of the mean free paths of phonons in single-crystal films of germanium, silicon, and diamond in the diffuse scattering of phonons at the boundaries of the samples have been considered. It has been shown that, for sufficiently wide films of germanium, silicon, and diamond with the {100} and {111} orientations and the lengths of less than or equal to their width, the phonon mean free paths are isotropic (independent of the direction of the temperature gradient in the plane of the film). The anisotropy of the phonon mean free paths depends primarily on the orientation of the film plane and is determined by the focusing and defocusing of phonon modes. For single-crystal films of germanium, silicon, and diamond with the {100} and {111} orientations and lengths much larger than their width, the phonon mean free paths are anisotropic.



Structure, stability, and thermomechanical properties of Ca-substituted Pr2NiO4 + δ
Аннотация
Ca-substituted layered nickelates with a general Pr2–xCaxNiO4 + δ composition (x = 0–0.7, Δx = 0.1) were prepared in the present work and their structural and physic-chemical properties were investigated in order to select the most optimal materials, which can be used as cathodes for solid oxide fuel cells. With an increase in Ca content in Pr2–xCaxNiO4 + δ the following tendencies were observed: (i) a decrease in the concentration of nonstoichiometric oxygen (δ), (ii) a decrease in the unit cell parameters and volume, (iii) stabilization of the tetragonal structure, (iv) a decrease of the thermal expansion coefficients, and (v) enchancement of thermodynamic stability and compatibility with selected oxygen- and proton-conducting electrolytes. The Pr1.9Ca0.1NiO4 + δ material, having highest δ value, departs from the general “properties–composition” dependences ascertained. This indicates that oxygen non-stoichiometry has determining influence on the functional properties of layered nickelates.



Features of electrical properties of BE-C(Fe) biocarbons carbonized in the presence of an Fe-containing catalyst
Аннотация
The effect of partial graphitization on electrical and galvanomagnetic properties of BE-C(Fe) biomorphic carbons produced by beech wood carbonization at temperatures of 850–1600°C in the presence of an iron-containing catalyst is studied. The use of an Fe catalyst at Тcarb ≥ 1000°C leads to the formation of nanoscale graphite-phase inclusions; its total volume and nanocrystallite sizes increase with Тcarb. The data on the carrier concentration and mobility are obtained. It was shown that partially graphitized BE-C(Fe) carbons with Тcarb ≥ 1000°C in the conductivity type and magnetoresistance features relate to highly disordered metal systems whose conductivity can be described taking into account the contribution of quantum corrections, mainly the correction caused by the electron–electron interaction. It is shown that nonmonotonic dependences of the Hall constant R on the magnetic field are characteristic of BE-C(Fe) samples with 1000 ≤ Тcarb < 1600°C, which is most probably caused by the contribution of various carrier groups, i.e., electrons and holes. In BE-C(Fe) samples with Тcarb = 1600°C, the Hall coefficient corresponds to the metal state, which is associated with conducting medium homogenization resulting from the formation of a significant graphite phase volume.



Dielectrics
Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2X2 (X = Cl, Br, I)
Аннотация
Using ab initio methods, we obtained information on the crystal structure, calculated the phonon spectra, and determined the optical properties of oxyhalides Pb3O2Br2 and Pb3O2I2. A compound of Pb3O2Br2 is synthesized, and its phonon spectra are recorded. The experimentally observed vibrational bands are assigned. A comparative analysis of the crystal lattice parameters, the phonon spectra, and the anisotropy parameters of lead oxyhalides Pb3O2X2 (X = Cl, Br, I) is performed.



Magnetism
The energy of a prolate spheroidal shell in a uniform magnetic field
Аннотация
The problem of the energy of a spheroidal magnetic shell, solved by methods of classical electrodynamics, arises, in particular, upon the study of thin-wall biocompatible microcapsules in connection with a pressing issue of targeted drug delivery. The drug inside a microcapsule should be released from the shell at a required instant of time by destroying the capsule’s shell. The placement inside a shell of magnetic nanoparticles sensitive to an external magnetic field theoretically makes it possible to solve both problems: to transport a capsule to the required place and to destroy its shell. In particular, the shell can be destroyed under the action of internal stress when the shape of a capsule is changed. In this paper, the analysis of the model of a magnetic microcapsule in the form of a prolate spheroidal shell is performed and formulas for the magnetostatic and magnetic free energy when the magnetic field is directed along the major axis of the spheroid are derived.



Magnetic phase transitions in Ln1–xSrxCo0.5Mn0.5O3 (Ln = La, Pr, Nd, and Eu)
Аннотация
The system of La1–xSrxCo0.5Mn0.5O3 solid solutions have been studied by neutron diffraction and the measurement of the magnetization. The composition with x = 0 has the monoclinic structure (space group P21/n); the compositions with 0.15 ≤ x ≤ 0.6 are rhombohedral (R\(\bar 3\)c), and the composition with x = 0.75 is cubic (Pm\(\bar 3\)m). All the compositions with x ≤ 0.75 are shown to contain a ferromagnetic component. The stoichiometric composition with x = 0.5 undergoes a sharp ferrromagnet–paramagnet transition at 240 K; however, no coherent magnetic contribution to the neutron diffraction has been detected. The magnetic data are interpreted, assuming that the ferromagnetism at x ≤ 0.15 is due to positive superexchange Co2+–O–Mn4+ interaction, while, at x ≥ 0.25, the superexchange interaction between ions Co3+ in a high-spin state and ions Mn4+ is responsible for the ferromagnetic component.



Field-induced magnetic transition in a mixed rare-earth aluminum garnet Er2HoAl5O12
Аннотация
The temperature dependence of the ac magnetic susceptibility of a single-crystal mixed rare-earth garnet Er2HoAl5O12 has been investigated within the range from 1.8 to 300 K in a zero constant field and in applied bias fields of up to 9 T. In the absence of a constant magnetic field the magnetic susceptibility followed the Curie–Weiss law. The application of a constant magnetic field caused a magnetic phase transition, the temperature of which increased with increasing magnetic field. The temperature of the maximum of the ac magnetic susceptibility, which is a characteristic of the phase transition, did not show a noticeable dependence on the frequency of the alternating magnetic field.



Ferroelectricity
Multiferroic properties and structural features of M-type Al-substituted barium hexaferrites
Аннотация
Precise studies of the crystal and magnetic structures of M-type substituted barium hexaferrites BaFe12–xAlxO19 (0.1 ≤ x ≤ 1.2) have been performed by powder neutron diffraction in the temperature range 300–730 K. The electric polarization and the magnetization, and also the magnetoelectric effect of the compositions under study have been studied in electric (to 110 kV/m) and magnetic (to 14 T) fields at room temperature. The spontaneous polarization and significant correlation between the dielectric and magnetic subsystems have been observed at room temperature. The magnetoelectric effect value is, on average, about 5%, and it increases slightly with the aluminum cation concentration. The precise structural studies made it possible to reveal the cause and the mechanism of formation of the spontaneous polarization in M-type substituted barium hexaferrites BaFe12–xAlxO19 (x ≤ 1.2) with a collinear ferromagnetic structure.



Structure and dielectric response of (1–x)NaNO2 + xBaTiO3 composites at x = 0.05 and 0.1
Аннотация
The (1–x)NaNO2 + xBaTiO3 composites of two compositions (x = 0.05 and 0.1) have been studied by powder neutron diffraction and broadband dielectric spectroscopy (frequency region 10–1–107 Hz). The temperature dependences of the ferroelectric order parameter of NaNO2 in the composites and pure NaNO2 have been measured. The frequency dependences of the real and imaginary parts of the permittivities of the composites and pure NaNO2 have been analyzed in the temperature range 25–187°C. The anomaly of the dielectric response observed at T ~ 147°C is assumed to be related to the processes of accumulation and “resolution” of charges at the BaTiO3 particle boundaries.



Optical Properties
Inelastic intermolecular exchange of vibrational quanta and relaxation of vibrationally excited states in binary solid systems
Аннотация
The processes of molecular relaxation in the binary nitrate–perchlorate solid systems LiNO3–LiClO4, NaNO3–NaClO4, and KNO3–KClO4 have been investigated using Raman spectroscopy. It has been found that the relaxation time of the ν1(A) vibration of the NO3- anion in the binary solid system is shorter than that in the pure metal nitrates. It has been shown that an increase in the relaxation rate is caused by the existence of an additional mechanism of relaxation of vibrationally excited states of the nitrate ion in the system. This mechanism is associated with the excitation of a vibration of another anion (ClO4-), as well as with the “creation” of a lattice phonon. It has been established that the condition for the realization of the relaxation mechanism is that the difference between the frequencies of the aforementioned vibrations should correspond to the range of sufficiently high densities of states of the phonon spectrum.



Polariton excitations in a non-ideal array of microcavities with quantum dots
Аннотация
The polariton spectrum of a one-dimensional non-ideal array of coupled microcavities containing quantum dots has been studied. The specific features of the dispersion of electromagnetic excitations, which are induced in this system both by a variation in the distance between the adjacent microcavities and by a variation in the composition of the quantum dots, have been investigated using the numerical simulation within the framework of the virtual crystal approximation. The density of states of the quasiparticles under consideration has been determined.



Lattice Dynamics
Phonon spectra and the one-phonon and two-phonon densities of states of UO2 and PuO2
Аннотация
The vibrational spectra of uranium dioxide UO2 and plutonium dioxide PuO2, as well as the one-phonon densities of states and thermal occupation number weighted two-phonon densities of states, have been calculated within the framework of the phenomenological rigid ion model. It has been shown that the acoustic and optical branches of the spectra are predominantly determined by vibrations of the metal and oxygen atoms, respectively, because the atomic masses of the metal and oxygen differ from each other by an order of magnitude. On this basis, the vibrational spectra can be represented in two Brillouin zones, i.e., in the Brillouin zone of the crystal and the Brillouin zone of the oxygen sublattice. In this case, the number of optical branches decreases by a factor of two. The two-phonon densities of states consist of two broad structured peaks. The temperature dependences of the upper peak exhibit a thermal broadening of the phonon lines L01 and L02 in the upper part of the optical branches. The lower peak is responsible for the thermal broadening of the lowest two optical (T02, T01) and acoustic (LA, TA) branches.



Phase Transitions
Structural heteroepitaxy during topochemical transformation of silicon to silicon carbide
Аннотация
Silicon carbide samples synthesized from silicon by topochemical substitution of atoms are studied by the ion channeling method. The results of the analysis unambiguously demonstrate the occurrence of structural heteroepitaxy. The lattice of synthesized silicon carbide of hexagonal polytype 6H is epitaxially matched in the 〈0001〉 direction with the lattice grating grid array network of an initial substrate silicon in the 〈111〉 direction. The main features of structural self-coupling matching in this epitaxial heterocomposite are revealed. Despite the very large silicon carbide and silicon lattice parameter mismatch, the misfit dislocation density at the interface is low, which is a feature of the topochemical substitution method leading to comparable structures.



Low-Dimensional Systems
The influence of resonance IR laser radiation on magnetoabsorption in quantum wires
Аннотация
The coefficient of interband absorption of a weak electromagnetic wave by quantum wires in a transverse magnetic field and an intense laser radiation field is calculated. It is shown that, if the laser radiation frequency is equal either to the size quantization frequency (dimensional infrared resonance) or to a hybrid frequency (magnetoinfrared resonance), laser illumination can determine the shape of absorption oscillations. In particular, it is shown that the second magnetoabsorption peak is split into two peaks, the half-widths of which and the distance between which depend on the intensity of resonance laser radiation. The influence of the polarization of IR radiation on the interband absorption in quantum wires is discussed. The dynamics of the frequency dependence of the optical absorption coefficient with increasing intensity of resonance laser radiation is studied.



Structure and physical properties of iron nanotubes obtained by template synthesis
Аннотация
Iron nanotubes with an aspect ratio of approximately 100 are synthesized by electrochemical deposition using polyethylene terephthalate templates. The structural and morphological features of the nanotubes are studied in detail by scanning electron microscopy, energy dispersive analysis, transmission electron microscopy, electron diffraction, X-ray diffraction analysis, and gas permeability. The main magnetic parameters and their dependence on temperature are determined by vibration magnetometry and Mössbauer spectroscopy.



Surface Physics and Thin Films
Composition of nanocomposites of thin tin layers on porous silicon, formed by magnetron sputtering
Аннотация
Morphology and surface composition of the nanocomposite of thin tin layers on porous silicon, formed by magnetron sputtering, are investigated by scanning electron microscopy and X-ray photoelectron spectroscopy. It has been found that the formed nanocomposites, depending on the thickness of the deposited tin layer, differ in the ratio of main phases: tin dioxide, tin suboxide, and metal tin. The proportion of oxidized tin in the phase composition of the composites decreases from the surface to the bulk of the sample. It is found that the deposition of tin nanolayers does not cause a significant change in the phase composition of the porous silicon substrate.



Structural, optical, and electrical properties of Cu2SnS3 thin films produced by sol gel method
Аннотация
The structural, optical, and electrical properties of p-type Cu2SnS3 thin films produced by the deposition of a dimethylsulfoxide-based sol gel solution using the centrifugation on substrates with subsequent heat treatment of the layers formed have been studied. The conditions of formation of the films using low-temperature short-time treatments in open atmosphere and a final annealing in a low vacuum (0.1 Pa) have been analyzed. The crystallite sizes D ~ 42 nm in the polycrystalline films have been found using X-ray phase analysis. Their compositions have been confirmed using the Raman spectra and the energy-dispersive X-ray analysis. The optical forbidden band width of direct allowed (Egd ~ 1.25 eV) and direct forbidden (Egdf ≈ 0.95 eV) optical transitions have been determined as a result of the light transmission and absorption. Based on the study of the electrical properties using a model of polycrystalline materials, the validity of the produced films with resistivity ρ ≈ 0.21 Ω cm, the hole concentration p0 ≈ 1.75 × 1019 cm–3, and the effective mobility μp ≈ 1.67 cm2/(V s) for manufacturing solar cells.



Polymers
Effect of γ-radiation on the strain characteristics of a high-filled wood-plastic composite
Аннотация
The strain rate and the characteristics of the jumps at micro- and nanolevels were measured by the high-precision interferometric method for a wood-plastic composite irradiated to doses of 0–100 kGy. Radiation was shown to strengthen the material and change the characteristics of strain rate and value jumps. Strain jumps and mean-square deviations of the measured strain rate from its smoothened time dependence were determined for micro- and nanosized jumps. The change of these characteristics depending on the radiation dose of specimens was traced. A relation between the characteristics of micrometer jumps and the macroscopic strain was revealed.



Liquid Crystals
The influence of a complexing agent ion on the magnitude of the optical anisotropy of lanthanidomesogens
Аннотация
Measurements of the refractive indices and optical anisotropy of a series of liquid crystalline coordination compounds based on lanthanides with an identical ligand environment have been carried out. It was found that the magnitude of the optical anisotropy of the investigated complexes was several times smaller than the anisotropy of organic liquid crystals. Analysis of the results showed that the variation of the ion complexing agent had little effect on the magnitude of the optical anisotropy in the mesogenic complexes containing the same ligands. The even-odd alternation of the optical anisotropy of lanthanidomesogens at the increasing the number of protons in the ions of the lanthanides has been observed.



Atomic Clusters
Equilibrium structures of carbon diamond-like clusters and their elastic properties
Аннотация
Three-dimensional carbon diamond-like phases consisting of sp3-hybridized atoms, obtained by linking of carcasses of fullerene-like molecules, are studied by methods of molecular dynamics modeling. For eight cubic and one hexagonal diamond-like phases on the basis of four types of fullerene-like molecules, equilibrium configurations are found and the elastic constants are calculated. The results obtained by the method of molecular dynamics are used for analytical calculations of the elastic characteristics of the diamond- like phases with the cubic and hexagonal anisotropy. It is found that, for a certain choice of the dilatation axis, three of these phases have negative Poisson’s ratio, i.e., are partial auxetics. The variability of the engineering elasticity coefficients (Young’s modulus, Poisson’s ratio, shear modulus, and bulk modulus) is analyzed.



Determination of charge states of cobalt ions in nanostructured GdBaCo2O5.5 cobaltites by means of X-ray absorption spectroscopy
Аннотация
X-ray absorption spectroscopy has been applied for a characterization of charge states of cobalt ions of nanostructured GdBaCo2O5.5 complex oxides. The analysis of experimental and theoretical data has allowed establishing a reduction in the oxidation degree from Co3+ to Co2+ for a part of cobalt ions in GdBaCo2O5.5 nanoceramics obtained by torsion under pressure.



Fullerenes
Equation of state for fullerite C60
Аннотация
A new equation of state for fullerite C60 is derived in the framework of the quantum-statistical method. This equation includes two Grüneisen parameters responsible for vibration–rotational and intramolecular contributions of fullerene molecules, which are represented in the form of isotropic quantum oscillators. The intramolecular vibrations of carbon atoms are described by the Debye heat capacity theory, and the cold contribution to the free energy is calculated using the Lennard–Jones pair potential for fullerene molecules. The theory is in a very good agreement with the experiment.



Effect of the cesium and potassium doping of multiwalled carbon nanotubes grown in an electrical arc on their emission characteristics
Аннотация
The effect of cesium and potassium atoms deposited onto multiwalled carbon nanotubes grown in an electrical arc on their emission characteristics was studied. The current–voltage characteristics of the field electron emission of specimens with cesium or potassium doped multiwalled carbon nanotubes of this type were revealed to retain their linear character in the Fowler–Nordheim coordinates within several orders of magnitude of change in the emission current. The deposition of cesium and potassium atoms was shown to lead to a considerable increase in the emission current and a decrease in the work function φ of studied emitters with multiwalled nanotubes. The work function was established to decrease to φ ~ 3.1 eV at an optimal thickness of coating with cesium atoms and to φ ~ 2.9 eV in the case of doping with potassium atoms. Cesium and potassium deposition conditions optimal for the attainment of a maximum emission current were found.



Graphenes
Acoustodesorption of alkali metals and halogens from single-layer graphene: Simple estimates
Аннотация
An increase in the thermodesorption probability under deformation wave, i.e., acoustodesorption, was estimated for alkali metal and halogen atom adsorption on single-layer graphene. To this end, first, a simple analytical expression for the adsorption energy is proposed. Second, using the previously developed adsorption M-model, the effect of the time-variable hydrostatic compression–tension of a graphene sheet on the adatom charge and adsorption energy is considered. It is shown that the derivative of the adsorption energy with respect to the strain is an order of magnitude higher for halogens than for alkali metals, and the desorbed atom flux is maximum for iodine desorption. To study the dependence of the adatom charge on the strain, the low-energy approximation (LEA) is also used. In this case, LEA estimates for alkali metals show satisfactory agreement with the results of the M-model. Within the LEA, it is demonstrated that uniaxial and hydrostatic deformations lead to order-of-magnitude identical effects.


