126 research outputs found
Nature of the metal-nonmetal transition in metal-ammonia solutions. I. Solvated electrons at low metal concentrations
Using a theory of polarizable fluids, we extend a variational treatment of an
excess electron to the many-electron case corresponding to finite metal
concentrations in metal-ammonia solutions (MAS). We evaluate dielectric,
optical, and thermodynamical properties of MAS at low metal concentrations. Our
semi-analytical calculations based on a mean-spherical approximation correlate
well with the experimental data on the concentration and the temperature
dependencies of the dielectric constant and the optical absorption spectrum.
The properties are found to be mainly determined by the induced dipolar
interactions between localized solvated electrons, which result in the two main
effects: the dispersion attractions between the electrons and a sharp increase
in the static dielectric constant of the solution. The first effect provides a
classical phase separation for the light alkali metal solutes (Li, Na, K) below
a critical temperature. The second effect leads to a dielectric instability,
i.e., polarization catastrophe, which is the onset of metallization. The locus
of the calculated critical concentrations is in a good agreement with the
experimental phase diagram of Na-NH3 solutions. The proposed mechanism of the
metal-nonmetal transition is quite general and may occur in systems involving
self-trapped quantum quasiparticles.Comment: 13 figures, 42 page
The local phase transitions of the solvent in the neighborhood of a solvophobic polymer at high pressures
We investigate local phase transitions of the solvent in the neighborhood of
a solvophobic polymer chain which is induced by a change of the polymer-solvent
repulsion and the solvent pressure in the bulk solution. We describe the
polymer in solution by the Edwards model, where the conditional partition
function of the polymer chain at a fixed radius of gyration is described by a
mean-field theory. The contributions of the polymer-solvent and the
solvent-solvent interactions to the total free energy are described within the
mean-field approximation. We obtain the total free energy of the solution as a
function of the radius of gyration and the average solvent number density
within the gyration volume. The resulting system of coupled equations is solved
varying the polymer-solvent repulsion strength at high solvent pressure in the
bulk. We show that the coil-globule (globule-coil) transition occurs
accompanied by a local solvent evaporation (condensation) within the gyration
volum
Structural and transport properties of GaAs/delta<Mn>/GaAs/InxGa1-xAs/GaAs quantum wells
We report results of investigations of structural and transport properties of
GaAs/Ga(1-x)In(x)As/GaAs quantum wells (QWs) having a 0.5-1.8 ML thick Mn
layer, separated from the QW by a 3 nm thick spacer. The structure has hole
mobility of about 2000 cm2/(V*s) being by several orders of magnitude higher
than in known ferromagnetic two-dimensional structures. The analysis of the
electro-physical properties of these systems is based on detailed study of
their structure by means of high-resolution X-ray diffractometry and
glancing-incidence reflection, which allow us to restore the depth profiles of
structural characteristics of the QWs and thin Mn containing layers. These
investigations show absence of Mn atoms inside the QWs. The quality of the
structures was also characterized by photoluminescence spectra from the QWs.
Transport properties reveal features inherent to ferromagnetic systems: a
specific maximum in the temperature dependence of the resistance and the
anomalous Hall effect (AHE) observed in samples with both "metallic" and
activated types of conductivity up to ~100 K. AHE is most pronounced in the
temperature range where the resistance maximum is observed, and decreases with
decreasing temperature. The results are discussed in terms of interaction of
2D-holes and magnetic Mn ions in presence of large-scale potential fluctuations
related to random distribution of Mn atoms. The AHE values are compared with
calculations taking into account its "intrinsic" mechanism in ferromagnetic
systems.Comment: 15 pages, 9 figure
Pecularities of Hall effect in GaAs/{\delta}<Mn>/GaAs/In\timesGa1-\timesAs/GaAs (\times {\approx} 0.2) heterostructures with high Mn content
Transport properties of GaAs/{\delta}/GaAs/In\timesGa1-\timesAs/GaAs
structures containing InxGa1-xAs (\times {\approx} 0.2) quantum well (QW) and
Mn delta layer (DL) with relatively high, about one Mn monolayer (ML) content,
are studied. In these structures DL is separated from QW by GaAs spacer with
the thickness ds = 2-5 nm. All structures possess a dielectric character of
conductivity and demonstrate a maximum in the resistance temperature dependence
Rxx(T) at the temperature {\approx} 46K which is usually associated with the
Curie temperature Tc of ferromagnetic (FM) transition in DL. However, it is
found that the Hall effect concentration of holes pH in QW does not decrease
below TC as one ordinary expects in similar systems. On the contrary, the
dependence pH(T) experiences a minimum at T = 80-100 K depending on the spacer
thickness, then increases at low temperatures more strongly than ds is smaller
and reaches a giant value pH = (1-2)\cdot10^13 cm^(-2). Obtained results are
interpreted in the terms of magnetic proximity effect of DL on QW, leading to
induce spin polarization of the holes in QW. Strong structural and magnetic
disorder in DL and QW, leading to the phase segregation in them is taken into
consideration. The high pH value is explained as a result of compensation of
the positive sign normal Hall effect component by the negative sign anomalous
Hall effect component.Comment: 19 pages, 6 figure
Curing of epoxy resin DER-331by Hexakis (4-acetamidophenoxy) cyclotriphosphazene and properties of the prepared composition
The method of optical wedge revealed that the optimum temperature for compatibility of hexakis(4-acetamidophenoxy)cyclotriphosphazene (ACP) and DER-331 epoxy resin is in the range of 220–260◦C. The interdiffusion time of components at these temperatures is about 30 min. The TGA and differential scanning calorimetry (DSC) methods revealed the curing temperature of 280◦C for thiscomposition. IRspectroscopyconfirmedthatthereactionbetweentheresinandACPiscompleted within 10 mi
Specular reflection intensity modulated by grazing-incidence diffraction in a wide angular range
Grazing-incidence X-ray diffraction (GID) is a well known technique for the characterization of crystal surfaces. A theoretical study has been performed of the sensitivity of GID to the structure of a crystal surface and distorted nanometre-thin surface layers. To simulate GID from crystals that have a complex subsurface structure, a matrix formalism of the dynamical diffraction theory has been applied. It has been found that the azimuthal rocking curves of a crystal that has a distorted subsurface, measured over a wide angular range, show asymmetric thickness oscillations with two distinguishable sets of frequencies: one corresponding to the diffraction in the single-crystal subsurface layer and the second corresponding to the diffraction in the single-crystal substrate. Therefore, azimuthal rocking curves allow characterization of the subsurface structure of a single crystal. Furthermore, thickness oscillations induced by evanescent diffraction modulate the specular reflection intensity, showing high-intensity modulations. This will potentially allow implementation of subsurface crystal characterization using, for instance, a laboratory-scale X-ray diffractometer.</p
The influence of intergranular interaction on the magnetization of the ensemble of oriented Stoner-Wohlfarth nanoparticles
We consider the influence of interparticle interaction on the magnetization
reversal in the oriented Stoner-Wohlfarth nanoparticles ensemble. To do so, we
solve a kinetic equation for the relaxation of the overall ensemble
magnetization to its equilibrium value in some effective mean field. Latter
field consists of external magnetic field and interaction mean field
proportional to the instantaneous value of above magnetization. We show that
the interparticle interaction influences the temperature dependence of a
coercive field. This influence manifests itself in the noticeable coercivity at
( is so-called blocking temperature). The above interaction
can also lead to a formation of the "superferromagnetic" state with correlated
directions of particle magnetic moments at . This state possesses
coercivity if the overall magnetization has a component directed along the easy
axis of each particle. We have shown that the coercive field in the
"superferromagnetic" state does not depend on measuring time. This time
influences both and the temperature dependence of coercive field at
. We corroborate our theoretical results by measurements on
nanogranular films (CoFeB)-(SiO) with concentration of
ferromagnetic particles close, but below percolation threshold
Wavelet treatment of the intra-chain correlation functions of homopolymers in dilute solutions
Discrete wavelets are applied to parametrization of the intra-chain two-point
correlation functions of homopolymers in dilute solutions obtained from Monte
Carlo simulation. Several orthogonal and biorthogonal basis sets have been
investigated for use in the truncated wavelet approximation. Quality of the
approximation has been assessed by calculation of the scaling exponents
obtained from des Cloizeaux ansatz for the correlation functions of
homopolymers with different connectivities in a good solvent. The resulting
exponents are in a better agreement with those from the recent renormalisation
group calculations as compared to the data without the wavelet denoising. We
also discuss how the wavelet treatment improves the quality of data for
correlation functions from simulations of homopolymers at varied solvent
conditions and of heteropolymers.Comment: RevTeX, 19 pages, 7 PS figures. Accepted for publication in PR
Fast calculation of thermodynamic and structural parameters of solutions using the 3DRISM model and the multi-grid method
In the paper a new method to solve the tree-dimensional reference interaction
site model (3DRISM) integral equations is proposed. The algorithm uses the
multi-grid technique which allows to decrease the computational expanses.
3DRISM calculations for aqueous solutions of four compounds (argon, water,
methane, methanol) on the different grids are performed in order to determine a
dependence of the computational error on the parameters of the grid. It is
shown that calculations on the grid with the step 0.05\Angstr and buffer
8\Angstr give the error of solvation free energy calculations less than 0.3
kcal/mol which is comparable to the accuracy of the experimental measurements.
The performance of the algorithm is tested. It is shown that the proposed
algorithm is in average more than 12 times faster than the standard Picard
direct iteration method.Comment: the information in this preprint is not up to date. Since the first
publication of the preprint (9 Nov 2011) the algorithm was modified which
allowed to achieve better results. For the new algorithm see the JCTC paper:
DOI: 10.1021/ct200815v, http://pubs.acs.org/doi/abs/10.1021/ct200815
Combined EUV reflectance and X-ray reflectivity data analysis of periodic multilayer structures
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