The materials of The International Scientific – Practical Conference is presented below.
The Conference reflects the modern state of innovation in education, science, industry and social-economic sphere, from the standpoint of introducing new information technologies.
It is interesting for a wide range of researchers, teachers, graduate students and professionals in the field of innovation and information technologies.
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive binary mixture, which is annealed from the liquid to the glassy state with various cooling rates and then either aged at constant temperature or subjected to thermal treatment. We found that in comparison to aged samples, thermal cycling with respect to a reference temperature of approximately half the glass transition temperature leads to more relaxed states with lower levels of potential energy. The largest energy decrease was observed for rapidly quenched glasses cycled with the thermal amplitude slightly smaller than the reference temperature. Following the thermal treatment, the mechanical properties were probed via uniaxial tensile strain at the reference temperature and constant pressure. The numerical results indicate an inverse correlation between the levels of potential energy and values of the elastic modulus and yield stress as a function of the thermal amplitude.
Single crystal of TlCl was doped with NIR photoluminescent univalent bismuth cations by prolonged immersion in liquid bismuth metal. The ion exchange Tl+ + Bi0 ↔ Tl0 + Bi+ at the crystal surface with subsequent Bi+ migration to the bulk are expected to drive the doping process. Contrary with Bi‐doped TlCl crystals, grown by Bridgman method, the ion exchange does not produce the additional nonluminescent bismuth‐containing centers. The investigation of photoluminescence emission and excitation spectra lead to the conclusion, that Bi+ is the main NIR emissive center in Bi‐doped TlCl.
We report an observation of coherent phonons of E-g(1), E-u(1), A(1g)(1), and E-g(2) symmetry generated in a single-crystal film of Bi2Se3 by an intense single-cycle THz pulse. The atomic vibrations reveal themselves through periodic modulation of the refractive index of the film. The largest signal is detected at the frequency of 4.05 THz that corresponds to the E-g(2) mode. The generation of E-g(2) phonons is interpreted as resonant excitation of the Raman mode by the second harmonic of THz-driven nonlinear E-u(1) oscillator, the fundamental frequency of which (2.05 THz) is approximately half that of E-g(2). The origin of nonlinearity in this case is cubic lattice anharmonicity, while generation of E-g(1) (1.1 THz) and A(1g)(1) (2.25 THz) phonons is a manifestation of quartic anharmonicity enhanced by the occasional combination relations between phonon frequencies in Bi2Se3.
We report on the quantum yield (eta) and decay time (tau) measurements at room temperature for the bright red-orange (602 nm) luminescence from new germanium-vacancy (Ge-V) centers in nano- and microcrystalline diamonds synthesized at high pressure and high temperature. The values eta = 3 +/- 1% and tau = 6.2 +/- 0.2 ns were found. The Stokes shift measured as the energy difference between the maxima of the luminescence and luminescence excitation spectra is negligible. The relative intensity of the zero-phonon line constitutes up to 70% from the total intensity of the luminescence. Results of our ab initio DFT calculations for the ground-state electronic and vibrational structure of (Ge-V)(-) in diamond are presented and discussed.
We report results of systematic measurements of charge transport properties of the 20.5-nm-wide HgTe-based quantum well in perpendicular magnetic field, performed under hydrostatic pressures up to 15.1 kbar. At ambient pressure, transport is well described by the two-band semiclassical model. In contrast, at elevated pressure, we observed nonmonotonic pressure dependence of resistivity at the “charge neutrality point.” For pressures lower than ≈9kbar, resistivity grows with pressure, in accord with expectations from the band structure calculations and the model incorporating effects of disorder on transport in two-dimensional (2D) semimetals with indirect band overlap. For higher pressures, the resistivity saturates and starts decreasing upon further increase of pressure. Above ≈14kbar the resistance value and the magnetoresistance character sharply change, which may indicate significant change of electronic structure due to new electronic phase formation or some structural transitions. The data also reveal strong influence of disorder on transport in 2D electron-hole system with a small band overlap.
The change in the structure of solid hydrogen upon compression along the isotherm of 100 K near the transition to the conducting state has been investigated within the density-functional theory. The dependences of pressure and electrical conductivity on the hydrogen density have been calculated. The pressure range from 602 to 836 GPa has been found where the first peak of the pair correlation function arises at a distance of 0.92 Å, which corresponds to the interatomic distance in the molecular H3+ ion. Notably, this distance does not change with an increase in density. A sharp increase in the electrical conductivity is also observed.
The intercalation of H2O, CO2, and other fluid species in expandable clay minerals (smectites) may play a significant role in controlling the behavior of these species in geological C-sequestration and enhanced petroleum production and has been the subject of intensive study in recent years. This paper reports the results of a computational study of the effects of the properties of the charge balancing, exchangeable cations on H2O and CO2 intercalation in the smectite mineral, hectorite, in equilibrium with an H2O-saturated supercritical CO2 fluid under reservoir conditions using Grand Canonical Molecular Dynamics (GCMD) methods. The results show that the intercalation behavior is greatly different with cations with relatively low hydration energies and high affinities for CO2 (here Cs+) than with cations with higher hydration energies (here Ca2+). With Cs+, CO2 intercalation occurs in a 1-layer structure and does not require H2O intercalation, whereas with Ca2+ the presence of a sub-monolayer of H2O is required for CO2 intercalation. The computational results provide detailed structural, dynamical and energetic insight into the differences in intercalation behavior and are in excellent agreement with in situ experimental XRD, IR, quartz crystal microbalance, and NMR results for smectite materials obtained under reservoir conditions.
A novel triphenylamine derivative-linked ionic liquid unit, 1-(6-((4-(bis(4-(thiophen-2-yl)phenyl)amino)- benzoyl)oxy)hexyl)-3-methyl-imidazolium tetrafluoroborate (TTPAC6IL-BF4), was designed and synthesized successfully, and its corresponding polymer PTTPAC6IL-BF4 was obtained by the electropolymerization method. The highest occupied molecular orbital energy band of TTPAC6IL-BF4 is higher and the onset oxidative potential lower compared with that of 6-bromohexyl 4-(bis(4-(thiophen-2-yl)phenyl)amino) benzoate (TTPAC6Br) without modifying the ionic liquid unit. The results imply that introducing an ionic liquid unit to the side chain is an efficient method to improve the switching time of conjugated polymers and would be inspirational for the design and preparation of novel bifunctional electrochromic polymeric electrolytes.
We propose and develop a classical density functional theory for the description of a minor amount of water dissolved in ionic liquid in the vicinity of an electrode. In addition to the electrostatic energy and lattice-gas mixing entropy terms, the utilised grand canonical potential contains several phenomenological terms/parameters that describe short-range interactions between ions of ionic liquid, water molecules and the electrode. Some of these have been earlier introduced in the theory of electrical double layer in pure ionic liquids. Based on this, we investigate the role of the remaining ’specific interaction’ parameters e those that characterize possible (i) specific interaction of ions and molecules with the electrode, which are responsible for their specific adsorption; and (ii) hydrophilicity/hydrophobicity of ions. As a result we obtain water electrosorption isotherms as a function of the potential drop across the electrical double layer, investigate its asymmetry with respect to the sign of electrode potential, and establish the relationship between the sign of this asymmetry and hydrophobicity/hydrophilicity of cations and anions. We also calculate the effect of water electrosorption on the double layer differential capacitance which brings clear new features to its voltage dependence, some of which have been already experimentally observed.