Materials Literature
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The conduction electron energy exchanges are investigated in gold and silver nanoparticles with average size ranging from 2 to 26 nm, embedded in different matrices. The experimental studies were performed by following the internal thermalization dynamics of photoexcited nonequilibrium electrons with a femtosecond pum…
We report on the optical properties of magnetic cobalt-doped anatase phase titanium dioxide ${\mathrm{Ti}}_{1\ensuremath{-}x}{\mathrm{Co}}_{x}{\mathrm{O}}_{2\ensuremath{-}\ensuremath{\delta}}$ films for low doping concentrations, $0<~x<~0.02,$ in the spectral range $0.2<~\ensuremath{\Elzxh}\ensuremath{\omega}…
We report neutron powder diffraction measurements on a series of NaxCoO2 samples with x near 0.75 which were prepared under different synthesis conditions. Two different crystal structures for the samples are observed at room temperature. The two structures differ primarily by a shift of a large fraction of the Na ion…
Mesostructured carbons with graphitic framework walls are conveniently prepared at ambient pressures through the replication of a mesostructured silica template using an aromatic hydrocarbon as the carbon precursor and a catalyst.
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially different interatomic distances were considered. From the study of the evolution of the…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $Γ$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J. Chem. Phys. {\bf 106}, 5526 (1997)], together with multipole representation of the…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different Ansaetze and the intermolecular interaction is incorporated using two differen…
An implementation of the reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that describe the tetrahedral bonding geometry along with the radial distribution function, we construct a model of amorphous silicon using the rever…
The interface stability against small perturbations of the planar solid-liquid interface is considered analytically in linear approximation. Following the analytical procedure of Trivedi and Kurz [Acta Metall. 34, 1663 (1986)]], which is advancing the original treatment of morphological stability by Mullins and Sekerk…
We analyzed polarization changes of light diffracted on planar chiral array from the standpoint of the Lorentz reciprocity lemma and found the bi-orthogonality in the polarization eigenstates for the waves diffracting though the grating in the opposite direction. Both reciprocal and non-reciprocal component in the pol…
Submicrometer-sized mesoporous silica SBA-15 with cuboidlike morphology has been prepared by using excess amounts of decane as cosolvent in the presence of NH4F. The channels of the resulting material run parallel to the short axis of the cuboid-like SBA-15. It has also been found that the materials have a well-ordere…
The thermal properties of single-walled boron nitride nanotubes are calculated. It is found that boron nitride nanotubes have a larger specific heat than that of carbon nanotubes. The fitting formulas for diameter and chirality dependence of specific heat at 300 K are given. Moreover, thermal conductance of single-wal…
Computer simulations of coarse-grained molecular models for amphiphilic systems can provide insight into the the structure of amphiphiles at interfaces. They can help to identify the factors that determine the phase behavior, and they can bridge between atomic descriptions and phenomenological field theories. Here we…
We develop a drift-diffusion equation that describes electron spin polarization density in two-dimensional electron systems. In our approach, superpositions of spin-up and spin-down states are taken into account, what distinguishes our model from the traditional two-component drift-diffusion approximation. The Dressel…
A systematic ab initio study of the optical as well as structural and electronic properties of the carbon nanotubes within density-functional theory in the local-density approximation has been performed. Highly accurate full-potential projected augmented wave method was used. Specifically, the optical dielectric funct…
A phase-field model is developed for simulating quantitatively microstructural pattern formation in solidification of dilute binary alloys with coupled heat and solute diffusion. The model reduces to the sharp-interface equations in a computationally tractable thin-interface limit where (i). the width of the diffuse i…
The crystal structure of ferromagnetic near-stoichiometric Ni2MnGa alloys with different compositions has been studied at ambient temperature. The studied alloys, with five-layered (5M) and seven-layered (7M) martensitic phases, exhibit the martensitic transformation temperature (TM) up to 353 K. Alloys with these cry…
We use classical molecular dynamics simulations to study the interfacial resistance for heat flow between a carbon nanotube and octane liquid. We find a large value of the interfacial resistance associated with weak coupling between the rigid tube structure and the soft organic liquid. Our simulation demonstrates the…
Oleylamine-ligated gold and silver nanoparticles can be conveniently synthesized by reaction of tetrachloroauric acid or silver acetate with oleylamine in refluxing toluene, hexane, or 1,2-dichlorobenzene. The sizes of the colloids can be controlled with the solvent, reaction temperature, and reaction time. The gold n…
A program package ‘ORION’ has been developed for the numerical simulation of the heat transfer into the multilayer targets (such as tokamak divertor armor and heat treated samples) impacted by the high energy fluxes of different character: by electron beams, which penetrate a target and release their energy volumetric…