Search results for " refinement"
showing 10 items of 107 documents
Crystal structure and microstructure of synthetic hexagonal magnesium–cobalt cordierite solid solutions (Mg2−2xCo2xAl4Si5O18)
2013
Co2+-containing cordierite glasses, of nominal compositions (Mg1−xCox)2Al4Si5O18(withx= 0, 0.2, 0.4, 0.6, 0.8 and 1), were prepared by melting colloidal gel precursors. After isothermal heating at 1273 K for around 28 h, a single-phase α-cordierite (high-temperature hexagonal polymorph) was synthesized. All materials were investigated using X-ray powder diffraction and field-emission scanning electron microscopy. The crystal structure and microstructure were determined from X-ray diffraction patterns. Rietveld refinement confirmed the formation of magnesium–cobalt cordierite solid solutions. The unit-cell volume increased with the increase of cobalt content in the starting glass. The crysta…
X-ray powder diffraction study of monoclinic V4+-ZrO2 solid solutions obtained from gels
2003
Abstract Rietveld refinement of six monoclinic V x Zr 1− x O 2 solid solutions, with x =0, 0.01, 0.02, 0.05, 0.075 and 0.1, prepared by heating dried gel precursors at 1300°C in air atmosphere, has been characterized using X-ray powder diffractometer data. The present results confirm that crystal structure of these solid solutions contain V 4+ (Zr 4+ ) cations surrounded by seven oxygens, four at a distance between 2.13 and 2.28 A (referred as to O(2) in the tetrahedrally coordinated oxygens) and other three at a distance between 2.03 and 2.20 A (denoted as O(1) in the triangularly coordinated oxygens). The trends in the lattice parameter variation of V x Zr 1− x O 2 solid solutions specime…
Structure determination of three polymorphs of xylazine from laboratory powder diffraction data
2014
The crystal structures of three xylazine hydrochloride [N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiaz-2-amine hydrochloride] polymorphsA,ZandXhave been solved from powder diffraction data and refined using Rietveld refinement. Data were obtained with Cu Kα radiation. All polymorphs were found to have structures withZ′ = 1 andZ= 4. All the structures determined contained strong hydrogen bonds between the amino groups and chloride anions. The crystal structures of formsAandXfeatured π–π stacking interactions.
Cerium effect on the phase structure, phase stability and redox properties of Ce-doped strontium ferrates
2006
Nanostructured perovskite-type Sr1−aCeaFeO3−x, (0⩽a<0.15) powders have been prepared by citrate–nitrate smoldering auto-combustion. Their phase structure and stability, surface and morphological properties, reduction behavior and interaction with oxygen have been investigated by X-ray Powder Diffraction combined with Rietveld Analysis, 57Fe Mossbauer and X-ray Photoelectron Spectroscopies, N2-adsorption method, Temperature Programmed Reduction and Oxidation experiments. Our results reveal that citrate–nitrate auto-combustion method is effective in obtaining single phase Sr1−aCeaFeO3−x. The Sr1−aCeaFeO3−x structure is cubic only for a⩾0.06, while for a<0.06 remains tetragonal. Moreover, for …
Structural and morphological properties of Co-La catalysts supported on alumina/lanthana for hydrocarbons oxidation
2004
Abstract Two Al 2 O 3 (24 wt%)–La 2 O 3 (76 wt%) supported Co–La oxides with Co loading 4 wt% and different La content (1 and 9 wt%) were prepared by co-impregnation of the support, the aluminum–lanthanum oxide, with cobalt and lanthanum nitrates in aqueous solution and successive calcination at 800 °C for 4 h. The alumina–lanthana was synthesized by the sol–gel method. The samples were characterized by X-ray diffraction (XRD) and Rietveld refinement in order to identify the crystalline phases and their relative weight. H 2 -TPR (Temperature Programmed Reduction) experiments were recorded with the aim to identify the different Co phases present. Co 3 O 4 and LaCoO 3 were formed for La loadi…
Highly textured boron/nitrogen co-doped TiO2 with honeycomb structure showing enhanced visible-light photoelectrocatalytic activity
2020
International audience; In this work, we report a novel photocatalyst based on boron and nitrogen co-doped TiO2 rutile (1 1 0) honeycomb structures. The photocatalyst has been prepared by simultaneously oxidizing and doping a Ti-foil substrate at 750 degrees C. The unit cell volume and the crystallite size of grown TiO2 films were measured by Rietveld refinement analysis. The co-doping by boron and nitrogen was achieved simultaneously with the oxidation of the titanium, resulting in a rutile (1 1 0) textured TiO2 film. X-ray photoelectron spectroscopy analysis revealed the presence of Ti-O-N and Ti-O-B-N bonds, and the presence of crystal defects in the lattice was detected and displayed by…
Highly Accurate Conservative Finite Difference Schemes and Adaptive Mesh Refinement Techniques for Hyperbolic Systems of Conservation Laws
2007
We review a conservative finite difference shock capturing scheme that has been used by our research team over the last years for the numerical simulations of complex flows [3, 6]. This scheme is based on Shu and Osher’s technique [9] for the design of highly accurate finite difference schemes obtained by flux reconstruction procedures (ENO, WENO) on Cartesian meshes and Donat-Marquina’s flux splitting [4]. We then motivate the need for mesh adaptivity to tackle realistic hydrodynamic simulations on two and three dimensions and describe some details of our Adaptive Mesh Refinement (AMR) ([2, 7]) implementation of the former finite difference scheme [1]. We finish the work with some numerica…
Adaptation based on interpolation errors for high order mesh refinement methods applied to conservation laws
2012
Adaptive mesh refinement is nowadays a widely used tool in the numerical solution of hyperbolic partial differential equations. The algorithm is based on the numerical approximation of the solution of the equations on a hierarchical set of meshes with different resolutions. Among the different parts that compose an adaptive mesh refinement algorithm, the decision of which level of resolution is adequate for each part of the domain, i.e., the design of a refinement criterion, is crucial for the performance of the algorithm. In this work we analyze a refinement strategy based on interpolation errors, as a building block of a high order adaptive mesh refinement algorithm. We show that this tec…
Interactive Gradually Generating Relevance Query Refinement Under the Human-Mediated Scenario in Multilingual Settings
2016
As opposed to query modelling, relevance generating interactive query refinement (QR) is a technique aimed at exploiting syntax variations of gradually extended, being removed or replaced with some other keywords query, which depending on the factors like e.g. the information resource, the database structure, or the keyword alignment, facilitates significantly the searching process. Therefore our motivation is to explore the dynamism of the precision trend depended upon the factors analyzed. For a couple of language pairs which constitute multilingual settings, we develop a user-centred framework that imposes distributed search optimization. Our data set contains variety of query types subm…
Iteratively reweighted least squares in crystal structure refinements
2011
The use of robust techniques in crystal structure multipole refinements of small molecules as an alternative to the commonly adopted weighted least squares is presented and discussed. As is well known, the main disadvantage of least-squares fitting is its sensitivity to outliers. The elimination from the data set of the most aberrant reflections (due to both experimental errors and incompleteness of the model) is an effective practice that could yield satisfactory results, but it is often complicated in the presence of a great number of bad data points, whose one-by-one elimination could become unattainable. This problem can be circumvented by means of a robust least-squares regression that…