Materials Literature
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We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the defect's ionic structure and on the ensuing annihilation characteristics of th…
We investigate the spin state of LaCoO3 using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. The GGA+U calculations provide a good description of the ground state for the experimentally estimated value of electron correlation strength, U. In addition to the correlation effect, s…
Here we report the magnetic and heat capacity studies of the double perovskite com-pounds Ba2SmRuO6 and Ba2DyRuO6. Antiferromagnetic transitions are inferred at 54 K and 47 K in Ba2SmRuO6 and Ba2DyRuO6, respectively in the magnetization measure-ments. Heat capacity measurements show large jumps at the corresponding te…
We demonstrate light emitting devices (LEDs) with a broad spectral emission generated by electroluminescence from a mixed-monolayer of red, green, and blue emitting colloidal quantum dots (QDs) in a hybrid organic/inorganic structure. The colloidal QDs are reproducibly synthesized and yield high luminescence efficienc…
Mastery over the shape of a nanostructure enables control over its properties and usefulness for a given application. By controlling the crystallinity of the seeds from which nanostructures grow and the rate of atomic addition to seeds, we selectively produced pentagonal nanowires, cuboctahedra, nanocubes, nanobars, b…
We propose a mechanical model of a penetrator equipped with a jet thruster. Using analytical and numerical methods we determine the optimum burning programs and compared the obtained results with more simple burning programs for controlling motion of a penetrator. We demonstrate that using a jet thruster bears a consi…
An array of identical carbon nanotubes mounted on a metallic plate in the presence of a vertical electric field executes collective vibrations parallel to the metallic plate. The dispersion relation for these vibrations is deduced. The characteristic parameters are the length, radius and Young's modulus of the tubes,…
The formation of thin alumina films directly on Si is reported. Galvanostatic and potentiostatic anodization in two- and three- electrode cell configurations are compared. Control of the electrode potential with a 3-electrode setup provides faster pore formation and organization than with control of the cell potential…
Abstract A novel metal‐organic coordination complex nonlinear optical crystals, tri‐allylthiourea cadmium chloride [(CdCl 2 (AT) 3 ] and tri‐allylthiourea mercury chloride [(HgCl 2 (AT) 3 ] abbreviated as ATCC, ATMC (AT is Allylthiourea i.e.,CH 2 =CHCH 2 NHCSNH 2 ) has been synthesized and grown as single crystals. It…
Photochemical reactors characterized by almost uniform values of the local volumetric rate of photon absorption (LVRPA), i.e., quasi-isoactinic photoreactors, are particularly suitable for assessing the influence of radiant field intensity in kinetic studies. In this work, Monte Carlo simulations have been performed t…
Using the perturbation treatment developed by Aspnes and Rowe [Phys. Rev. B 5, 4022 (1972)], an analytic expression for the third-order nonlinear optical susceptibility ${\ensuremath{\chi}}^{(3)}(\ensuremath{\omega};0,0,\ensuremath{\omega})$ is computed and analyzed for single walled zigzag carbon nanotubes. By improv…
The electronic g-tensor and hyperfine coupling constants were calculated for cyanide coordination complexes [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) in KCl or NaCl host lattices through an embedded calculation approach using the Density Functional Theory and compared with previous experiments. For all tested complexes, the…
Abstract Blends of acrylonitrile–butadiene–styrene (ABS) with 5, 10, 15, and 20 wt % of poly(vinyl alcohol) (PV) were prepared by extruding in a corotating twin screw extruder. The ABS material was blended with PVA with the objective to enhance the degradability of ABS. The extrudate strands were cut into pellets and…
Both molecular statics and molecular dynamics methods were employed to study the mechanical properties of copper nanowires. The size effect on both elastic and plastic properties of square cross-sectional nanowire was examined and compared systematically using two molecular approaches. It was found consistently from b…
Material tensors are identified in ferroelectric nanostructures via the use of first-principles-based simulations and analytical developments. In particular, one of such tensors represents a form of electromechanical coupling occurring at the nanoscale, while another tensor can be considered as analogous of dielectric…
The substrate wetting of an amorphous, low-glass-transition-temperature spherical poly(isoprene-block-ferrocenylsilane) (PI-b-PFS) block copolymer and the alignment of the microdomains in grooves of various geometry are studied. Compositional analysis by time-of-flight secondary ion mass spectrometry depth profiling (…
Layer-by-layer (LBL) polyelectrolyte films offer extensive potentials to enhance surface properties of vascular biomaterials. From the time of implantation, PET prostheses are continuously subjected to multiple mechanical stresses such as important distorsions and blood pressure. In this study, three LBL films, namely…
Abstract Since pervaporation performance of ethanol‐permselective silicalite membrane, which is an aluminum‐free hydrophobic zeolite, in the separation of fermentation broths by yeast are negatively affected by succinic acid, the potential of pervaporation using silicone rubber‐coated silicalite membranes of ethanol f…
Abstract In this paper, the relationship between quality of sapphire crystal and growing parameters of SAPMAC (Sapphire growth technique with micro‐pulling and shoulder‐expanding at cooled center) method was discussed. Optimized temperature distribution and technique control were proposed by theoretical analysis, nume…
A neotype NdBO 3 crystal structure and its layer-by-layer nanopancakes are first obtained by mixing Nd 2 O 3 and B 2 O 3 in stoichiometric amounts without any additive via a mild oxides−hydrothermal (O−HT) process. Characterizations of the samples are carried out using X-ray powder diffraction (XRD), Fourier transform…