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A method to remove small CuKβ peaks and step structures caused by NiK-edge absorption as well as CuKα2 sub-peaks from powder diffraction intensity data measured with Cu-target X-ray source and Ni-foil filter is proposed. The method is based on deconvolution–convolution treatment applying scale transform of abscissa, Fourier transform, and a realistic spectroscopic model for the source X-ray. The validity of the method has been tested by analysis of the powder diffraction data of a standard LaB6 powder (NIST SRM660a) sample, collected with the combination of CuKα X-ray source, Ni-foil Kβ filter, flat powder specimen and one-dimensional Si strip detector. The diffraction intensity data treated with the method have certainly shown background intensity profile without CuKβ peaks and NiK-edge step structures.
Four series of small parasite peaks observed in powder diffraction data recorded with a Cu-target X-ray tube and a Ni filter on the diffracted beam side in Bragg–Brentano geometry are investigated. One series of the parasite peaks is assigned to the tungsten Lα-emission. Other three types of the parasite peak series are likely to be caused by the K-emissions of Ni, but the peak locations are deviated from those predicted by the Bragg's law. An empirical formula to locate the parasite peaks and a method to remove them from observed powder diffraction data are proposed. The method is based on the whole-pattern deconvolution–convolution treatment on the transformed scale of abscissa. The parameters optimized for the diffraction data measured for Si powder has been applied on treatment of the data of LaB6 powder recorded under the same experimental conditions. It has been confirmed that the parasite peaks in the observed data can effectively be removed by the deconvolution treatment with parameters determined by a reference measurement.
The ICDD has developed a microanalysis tool to help scientists identify minerals from their elemental analyses, most typically micro-XRF or a microprobe analysis. Many minerals have characteristic elemental profiles that can often distinguish the mineral from others by their composition differences. In Release 2016 ICDD® PDF-4 databases 20 670 unique compositions have been identified out of 45 497 mineral and mineral-related entries. The application utilizes several common features of PDF® databases to enhance correct identification, most notably those formulas are expressed in weight and atomic percent, data sets are classified by mineral nomenclature and structural classifications, and most minerals have associated atomic and molecular structures. These crystal structures are very useful in determining compositional variants and solid solutions. The ICDD has developed algorithms that are analogous to the search/match processes used for powder diffraction identification. Data can be input as either the element or common oxide. To test the algorithm and graphics interfaces we compared results from the microanalysis module to published data from the Smithsonian Microbeam reference mineral collection. The software correctly identified 24/28 minerals by the highest merit score in the algorithm. In two cases, an isoelemental mineral was identified and in two other cases, the specimens had more elements than the reference standards hindering positive phase identification.
X-ray powder diffraction data, unit-cell parameters and space group for azilsartan, C25H20N4O5, are reported [a = 9.641(3) Å, b = 11.301(9) Å, c = 20.010(8) Å, α = 90°, β = 90.351(5)°, γ = 90°, unit-cell volume V = 2196.735(4) Å3, Z = 4, ρcal = 1.379 g·cm−3, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.
We present a first-principles investigation on the optical absorption of tungsten trioxide, an electrochromic material. Using state-of-the-art techniques, the absorption spectra are calculated for the cubic, monoclinic, and amorphous phases. For both crystalline and disordered structures, doping induces strong absorption in the infrared. Absorption in the visible range increases with the degree of structural distortion; the absorption coefficient in the blue exceeds 103 cm−1 at doping levels above 1020 cm−3 in the monoclinic phase. Increased disorder in disordered structures significantly enhances the visible-range absorption. We identify the microscopic mechanism as optical absorption originating at conduction-band-derived states that are filled by doping.
An improved method to correct observed shift and asymmetric deformation of diffraction peak profile caused by the axial-divergence aberration in Bragg–Brentano geometry is proposed. The method is based on deconvolution–convolution treatment applying scale transform of abscissa, Fourier transform, and cumulant analysis of an analytical model for the axial-divergence aberration. The method has been applied to the powder diffraction data of a standard LaB6 powder (NIST SRM660a) sample, collected with a one-dimensional Si strip detector. The locations, widths and shape of the peaks in the deconvolved–convolved powder diffraction data have been analyzed. The finally obtained whole powder diffraction pattern ranging from 10° to 145° in diffraction angle has been simulated by the Pawley method applying a symmetric Pearson VII peak profile model to each peak with ten background, two peak-shift, three line-width, and two peak-shape parameters, and the Rp value of the best fit has been estimated at 4.4%.
Lattice resonances in nanoparticle arrays recently have gained a lot of attention because of the possibility to produce spectrally narrow resonant features in transmission and reflection as well as significantly increase absorption in the structures. Most of the efforts so far have been put to study these lattice resonances in dipole approximation. However, the recent research shows that higher multipoles not only produce resonant feature but are also involved in cross-coupling, affect each other, and induce a magnetoelectric response. In the present paper, we review the recent achievements in studying interplay and coupling of different multipoles in periodic nanoparticle arrays and share our vision on further progress of the field.
The crystal structures of calcium citrate hexahydrate, calcium citrate tetrahydrate, and anhydrous calcium citrate have been solved using laboratory and synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Both the hexahydrate and tetrahydrate structures are characterized by layers of edge-sharing Ca coordination polyhedra, including triply chelated Ca. An additional isolated Ca is coordinated by water molecules, and two uncoordinated water molecules occur in the hexahydrate structure. The previously reported polymorph of the tetrahydrate contains the same layers, but only two H2O coordinated to the isolated Ca and two uncoordinated water molecules. Anhydrous calcium citrate has a three-dimensional network structure of Ca coordination polyhedra. The new polymorph of calcium citrate tetrahydrate is the major crystalline phase in several commercial calcium supplements.
Flower-like AgI/Bi5O7I hybrid photocatalysts were fabricated via a hydrothermal method and the subsequent heating process with AgI/Bi4O5I2 as the intermediate. X-ray powder diffraction, Raman, X-ray photoelectron spectroscopy, diffuse reflectance spectra, scanning electron microscopy, transmission electron microscopy, photoluminescence, and electrochemical methods were used to reveal the structure, elemental content, morphology, and charge separation capabilities of the as-prepared samples. The photocatalytic test showed that the AgI/Bi5O7I composites own much higher photoactivity than pure AgI and Bi5O7I. Based on the result of XPS analysis, the composite is believed to be the Ag/AgI/Bi5O7I system. Due to the suitable band potentials of AgI and Bi5O7I, the ternary system can form a heterojunction structure which works in a Z-scheme mechanism with Ag nanoparticles as the transfer media. The guided charge transfer in the composite prolongs the life time of charge carriers and eventually leads to the high photocatalytic activity of AgI/Bi5O7I. Additionally, the flower-like structure of the composite also contributes to the photocatalytic reaction.
TiB2 particulates were formed in situ in an aluminum matrix via chemical reactions between an aluminum melt and the mixture of K2TiF6 and KBF4 salts. Different effects of Sc addition on the formation of the TiB2 particulates were revealed depending on the participation of Sc at different stages of the formation of the particulates. The metal–salt reactions resulted in boride layers along the α-Al grain boundaries in the presence of Sc, while the addition of Sc after the metal–salt reactions broke up the boride layers improving the dispersion of the TiB2 particulates to a limited degree. Sc promoted the growth of the TiB2 particulates, resulting in the coarsening of TiB2 particulates. The participation of Sc in the formation of TiB2 particulates altered the coarsening of the TiB2 particulates, resulting in different morphologies of the TiB2 particulates depending on the participation of Sc in the formation of the TiB2 particulates at different stages.
A systematic investigation of influence of the laser hatch style on densification behavior, microstructure, and tribological performance of aluminum parts’ preparation by selective laser melting (SLM) was implemented in this study. The scans with checker board (CB) style left better processing quality of surface morphology and few metallurgical defects to SLM parts in comparison with single fill and cross fill styles, hence leading to a relatively high densification level (99.42%). The CB style of shorter scan length left higher undercooling degree in small checker areas compared with other longer scan lengths, leading to finer equiaxed grains to the solidification microstructure. Accordingly, an enhanced mean microhardness of 129.7 HV0.1 was obtained in this hatch style, due to the grain refinement strengthening effect. The lowest coefficient of friction of 0.49 and wear rate of 2.43 × 10−4 mm3/(N m) were obtained. The improved densification level and formation of refined equiaxed grain and evenly distributed ring-shaped Si particles formed in CB parts changed the mechanism of material removal during sliding from the abrasion to adhesion of the tribolayer, significantly improving the wear resistance of SLM aluminum parts.
The polysaccharide alginate has received most extensive attention as bioink in bioprinting applications due to its ability to undergo gelation under cell-friendly conditions. However, absence of cell-binding motifs and the erratic degradation of alginate hydrogels have remained their persistent limitations. Honey is a conveniently available natural material, known for its role in wound healing and skin tissue regeneration. However, honey blending to improve biological response of alginate-based bioprinted scaffolds has not been yet reported. In the present work, honey-alginate bioinks were evaluated for their printability property (shape fidelity). It was found that honey blending reduced alginate viscosity, which gradually affected bioprinting fidelity. Therefore, the concentration that provides for acceptable bioprinting along with improvement in cell proliferations is determined. It is concluded that honey blending improves cell response of alginate bioinks and can be a facile approach to obtain bioinks especially for in situ skin tissue engineering applications.