Search results for "methods"
showing 10 items of 4526 documents
Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface
2005
Controlled growth of thin metallic films on oxide substrates is important for numerous micro-and nanoelectronic applications. Our ab initio study is devoted to the periodic slab simulations for a series of ordered 2D Cu superlattices on the regular MgO(001) substrate. Submonolayer and monolayer substrate Cu coverages were calculated using the DFT-GGA method, as implemented into the CRYSTAL-98 code. The results of ab initio calculations have been combined with thermodynamic theory which allows us to predict the growth mode of ultra-thin metal films (spinodal decomposition vs. nucleation-and-growth regime) as a function of the metal coverage and the temperature, and to estimate the metal dens…
Reduction of the spherical aberration effect in high-numerical-aperture optical scanning instruments.
2006
In modern high-numerical-aperture (NA) optical scanning instruments, such as scanning microscopes, optical data storage systems, or laser trapping technology, the beam emerging from the high-NA objective focuses deeply through an interface between two media of different refractive index. Such a refractive index mismatch introduces an important amount of spherical aberration, which increases dynamically when scanning at increasing depths. This effect strongly degrades the instrument performance. Although in the past few years many different techniques have been reported to reduce the spherical aberration effect, no optimum solution has been found. Here we concentrate on a technique whose mai…
First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces
2015
Abstract Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO 3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO 2 - and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO 2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monol…
Electronic structure and thermodynamic stability ofLaMnO3andLa1−xSrxMnO3(001) surfaces:Ab initiocalculations
2008
We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of ${\text{LaMnO}}_{3}$ (LMO) and ${\text{La}}_{1\ensuremath{-}{x}_{b}}{\text{Sr}}_{{x}_{b}}{\text{MnO}}_{3}$ (001) surfaces. The total energies obtained from these calculations were used to analyze thermodynamic stability of the surfaces. We predict Sr and O vacancy segregation to the surface to occur with similar energies ($\ensuremath{\sim}0.5\text{ }\text{eV}$ per defect). In pure LMO only ${\text{MnO}}_{2}$ termination is thermodynamically favorable under typical operational conditions of a cathode in solid oxide fuel cells, whereas Sr doping makes La(Sr)O termination …
A Meshless Approach for Electromagnetic Simulation of Metallic Carbon Nanotubes
2009
In this paper, a study on the electromagnetic behaviour of a single wall carbon nanotube model is described. The electrons available for conduction are treated as a thin cylindrical layer fluid and their motion is described by means of classical hydrodynamics equations in linearized form. These equations are solved in time domain using the Smoothed Particle Hydrodynamics method. The method suitably handled runs on GRID environment.
Combining EXAFS and XRay Powder Diffraction to Solve Structures Containing Heavy Atoms
2005
Determination of structures using x-ray powder diffraction is complicated if the reflection intensities are mainly influenced by the scattering from heavy atoms and the atomic coordinates of light atoms remain uncertain. A method like EXAFS, which is sensitive to short range order, gives reliable atomic distances in the surroundings of heavy atoms with a precision of ±0.02 A. The probability for obtaining the complete structure from x-ray powder diffraction increases if one includes parameters derived from EXAFS measurements as restraints during the procedure of structure solving. We demonstrate the potential of combining EXAFS and x-ray powder diffraction by solving the structure UO2[H2AsO…
Active shape correction of a thin glass/plastic x-ray mirror
2015
Optics for future X-ray telescopes will be characterized by very large aperture and focal length, and will be made of lightweight materials like glass or plastic in order to keep the total mass within acceptable limits. Optics based on thin slumped glass foils are currently in use in the NuSTAR telescope and are being developed at various institutes like INAF/OAB, aiming at improving the angular resolution to a few arcsec HEW. Another possibility would be the use of thin plastic foils, being developed at SAO and the Palermo University. Even if relevant progresses in the achieved angular resolution were recently made, a viable possibility to further improve the mirror figure would be the app…
Mass-independent analysis of the stable isotopologues of gas-phase titanium monoxide – TiO
2021
More than 130 pure rotational transitions of $^{46}$TiO, $^{47}$TiO, $^{48}$TiO, $^{49}$TiO, $^{50}$TiO, and $^{48}$Ti$^{18}$O are recorded using a high-resolution mm-wave supersonic jet spectrometer in combination with a laser ablation source. For the first time a mass-independent Dunham-like analysis is performed encompassing rare titanium monoxide isotopologues, and are compared to results from high-accuracy quantum-chemical calculations. The obtained parametrization reveals for titanium monoxide effects due to deviations from the Born-Oppenheimer approximation. Additionally, the dominant titanium properties enable an insight into the electronic structure of TiO by analyzing its hyperfin…
Infrared thermography-based evaluation of the elastic-plastic J-integral to correlate fatigue crack growth data of a stainless steel
2019
Abstract The elastic-plastic J-integral is adopted to correlate fatigue crack growth data of ductile metals. An analytical link is known to exist between the J-integral and the strain energy density averaged in a control volume embracing the crack tip. On the other hand, the strain energy fluctuation is the source of temperature variations close to a fatigue crack tip of a metal material; hence the possibility to measure the J-integral from infrared thermographic scanning at the crack tip is envisaged and it is the focus of this paper. It is proposed that the elastic component of the J-integral is derived from a thermoelastic stress analysis, while the plastic component of the J-integral is…
Discrimination of papers used in conservation and restoration by the means of the voltammetry of immobilized microparticles technique
2019
Herein, voltammetry of immobilized microparticles (VIMP) is employed for the discrimination of papers used in the conservation and restoration field. The electrochemical parameters are used for the discrimination of different samples coming from China, Japan and Korea. The method is based on the recording of the voltammetric response of microparticulate deposits from acetone extracts of paper samples deposited on a glassy carbon electrode in contact with 1.0 M H2SO4. The voltammetric responses attributed to the lignin and the oxidation products of the cellulose were collected and are discussed. The grouping of samples was obtained upon the application of the chemometric methods, as well as …