Search results for "pur"
showing 10 items of 5529 documents
Atomic Layer Deposition of LiF Thin Films from Lithd, Mg(thd)2, and TiF4 Precursors
2013
Lithium fluoride is an interesting material because of its low refractive index and large band gap. Previously LiF thin films have been deposited mostly by physical methods. In this study a new way of depositing thin films of LiF using atomic layer deposition (ALD) is presented. Mg(thd)2, TiF4 and Lithd were used as precursors, and they produced crystalline LiF at a temperature range of 300–350 °C. The films were studied by UV–vis spectrometry, field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), atomic force microscopy (AFM), time-of-flight elastic recoil detection analysis (ToF-ERDA), and energy dispersive X-ray spectroscopy (EDX). In addition, film adhesion was t…
Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix
2018
Abstract Strengthening of the ODS steels by Y2O3 precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y2O3 powder before their mechanical alloying leads to the formation of YTiO3, Y2TiO5, and Y2Ti2O7 nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions be…
Dielectric behaviour of BaTi1-xZrxO3ceramics obtained by means of a solid state and mechanochemical synthesis
2016
ABSTRACTIn this study the comparison of dielectric behaviour of BaTi1-xZrxO3 (BTZx) ceramic samples prepared by means of a solid state and mechanochemical synthesis was presented. A single phase of perovskite structure was identified in the samples at room temperature. No significant impurities were detected in an EDS spectrum and the samples had a good stoichiometric ratio. The morphology of the investigated samples was characterized by a scanning electron microscopy (SEM). The investigation of dielectric properties of the BTZx samples within the temperature range from 140 K to 600 K was performed by means of a dielectric spectroscopy method at the frequency ranging from 0.1 Hz to 10 MHz. …
Commissioning of the vacuum system of the KATRIN Main Spectrometer
2016
The KATRIN experiment will probe the neutrino mass by measuring the β-electron energy spectrum near the endpoint of tritium β-decay. An integral energy analysis will be performed by an electro-static spectrometer (``Main Spectrometer''), an ultra-high vacuum vessel with a length of 23.2 m, a volume of 1240 m[superscript 3], and a complex inner electrode system with about 120 000 individual parts. The strong magnetic field that guides the β-electrons is provided by super-conducting solenoids at both ends of the spectrometer. Its influence on turbo-molecular pumps and vacuum gauges had to be considered. A system consisting of 6 turbo-molecular pumps and 3 km of non-evaporable getter strips ha…
Determination of impurity distributions in ingots of solar grade silicon by neutron activation analysis
2017
AbstractIn a series of crystallization experiments, the directional solidification of silicon was investigated as a low cost path for the production of silicon wafers for solar cells. Instrumental neutron activation analysis was employed to measure the influence of different crystallization parameters on the distribution of 3d-metal impurities of the produced ingots. A theoretical model describing the involved diffusion and segregation processes during the solidification and cooling of the ingots could be verified by the experimental results. By successive etching of the samples after the irradiation, it could be shown that a layer of at least 60 μm of the samples has to be removed to get r…
Low complexity digital background calibration algorithm for the correction of timing mismatch in time-interleaved ADCs
2019
Abstract A low-complexity post-processing algorithm to estimate and compensate for timing skew error in a four-channel time-interleaved analog to digital converter (TIADC) is presented in this paper, together with its hardware implementation. The Lagrange interpolator is used as the reconstruction filter which alleviates online interpolator redesign by using a simplified representation of coefficients. Simulation results show that the proposed algorithm can suppress error tones for input signal frequency from 0 to 0.4 f s . The proposed structure has, at least, 41% reduction in the number of required multipliers. Implementation of the algorithm, for a four-channel 10-bit TIADC, show that, f…
Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase
2017
Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic isotope effect (EKIE). Using quantum mechanical and molecular mechanical (QM/MM) molecular dynamics (MD) simulations, we study the mechanism of the hPNP enzyme and the dynamic effects by means of the calculation of the recrossing transmission coefficient. A free energy surface (FES), as a function of both a chemical and an environmental coordinate, is obtained to show the role of the environment on the chemical reaction. Analysis of reactive and nonreactive trajectories allows us …
Unveiling the Occurrence of Co(III) in NiCo Layered Electroactive Hydroxides: The Role of Distorted Environments
2020
Co- and Ni-based layered hydroxides constitute a unique class of two-dimensional inorganic materials with exceptional chemical diversity, physicochemical properties and outstanding performance as supercapacitors and overall water splitting catalysts. Recently, the occurrence of Co(III) in these phases has been proposed as a key factor that enhance their electrochemical performance. However, the origin of this centers and control over its contents remains as an open question. We employed the Epoxide Route to synthesize a whole set of α-NiCo layered hydroxides. The PXRD and XAS characterization alert about the occurrence of Co(III) as a consequence of the increment in the Ni content. DFT+U si…
Rational Synthesis of Chiral Metal-Organic Frameworks from Preformed Rodlike Secondary Building Units.
2017
The lack of rational design methodologies to obtain chiral rod-based MOFs is a current synthetic limitation that hampers further expansion of MOF chemistry. Here we report a metalloligand design strategy consisting of the use, for the first time, of preformed 1D rodlike SBUs (1) for the rational preparation of a chiral 3D MOF (2) exhibiting a rare eta net topology. The encoded chiral information on the enantiopure ligand is efficiently transmitted first to the preformed helical 1D building block and, in a second stage, to the resulting chiral 3D MOF. These results open new routes for the rational design of chiral rod-based MOFs, expanding the scope of these unique porous materials.
Halide-Mediated Modification of Magnetism and Electronic Structure of α-Co(II) Hydroxides: Synthesis, Characterization, and DFT+U Simulations.
2019
The present study introduces a comprehensive exploration in terms of physicochemical characterization and calculations based on density functional theory with Hubbard's correction (DFT+U) of the whole family of α-Co(II) hydroxyhalide (F, Cl, Br, I). These samples were synthesized at room temperature by employing a one-pot approach based on the epoxide route. A thorough characterization (powder X-ray diffraction, X-ray photoelectron spectroscopy, thermogravimetric analysis/mass spectroscopy, and magnetic and conductivity measurements) corroborated by simulation is presented that analyzes the structural, magnetic, and electronic aspects. Beyond the inherent tendency of intercalated anions to …