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April 2024 issue
Early view articles
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The present work reports on a density functional theory characterization of realgar, α-As4S4, a mineral made of cluster-like As4S4 molecules held together by weak van der Waals interactions that has recently drawn attention for possible optoelectronic applications. A challenge in dealing with theoretical methods with this kind of crystalline system is the inclusion of dispersive forces in the physical treatment and the correction of basis set superposition error in molecule–molecule interactions, which are both accounted for here using the PBEh-3c approach.
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The hydroxyl group in α-GaOOH supports the [GaO6] octahedron tunnel while squeezing Ga3+ away from the center of the [GaO6] octahedron to form a distorted octahedron. Dehydroxylation stimulates the Ga—O bond inside the double chains to break preferentially, generating square-wave-like octahedron chains that reconstruct into the α-Ga2O3 structure.
Open access
A simple symmetric 2D scan using a point focus beam was used to determine the fibre axis of fibre-textured satin spar samples. A geometric explanation of the `wing' feature formed by the diffraction spots in 2D scans helps to visualize the nature of the reciprocal layers of the fibre-textured samples through wide-range reciprocal space mapping.
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Detailed investigation of the NdGa–H(D)2 systems led to the unambiguous identification of two distinct phases. It was found that NdGaH(D)y (1.1 ≥ y ≥ 0.9) has a onefold structure while NdGaH(D)x (1.6 ≥ x ≥ 1.2) adopts a threefold superstructure.
Open access
A straightforward method is presented for aligning a double-crystal deflector for X-ray diffraction measurements on liquid surfaces. This method allows the measurement of liquid surfaces and interfaces in a high qz range not achievable up to now.
Open access
Open-source deep-learning algorithms (Mask R-CNN) are used to automatically identify intracellular crystals in living insect cell cultures.
Open access
X-ray diffraction from dislocation half-loops consisting of a misfit segment with two threading arms extending from it to the surface is calculated by the Monte Carlo method.
Two new routines for the refinement of uranium dispersion corrections from anomalous powder diffraction data, using either the intensity of some reflections or full-pattern Rietveld refinement, are reported. These methods advance the application of diffraction anomalous fine structure on uranium compounds, and open up new possibilities for the assessment of complex materials such as mixed-valence compounds.
On the basis of dynamical and kinematical theories, X-ray diffraction in strongly and weakly bent crystals is simulated. The distribution of diffraction intensity inside a bent crystal is shown for the first time as a function of the bending radius.
A robust high-temperature high-pressure cell with a metal window for small-angle neutron scattering (SANS) experiments has been developed. This cell enables in situ SANS experiments on materials within sub- and supercritical water environments.
Open access
This work demonstrates high-resolution X-ray reflectometry measurements with millisecond time resolution as a quantitative method for fast in situ measurements.
Open access
A single-particle structure determination pipeline is implemented in the open-source software xFrame, which includes methods for determining rotational invariants from X-ray scattering patterns and performing structure reconstructions by iterative phasing of rotational invariants.
This work demonstrates the capability of polarization-dependent diffraction anomalous near-edge structure to differentiate and analyse the valence orbital structure of few-layer WSe2 around the band edge.
short communications
Open access
The equivalence between the Hendrickson–Lattman phase probability distribution and the generalized von Mises distribution of order two is documented using both formulae and figures.
CIF applications
Open access
PolyCleaver is an automated Python-based pipeline for modeling ionic mineral interfaces with polyatomic anions, providing new insights into potential catalytic properties and broadening the exploration of synthetic pathways in complex mineral systems.
computer programs
Open access
INSIGHT is a Python-based software tool for reducing and batch processing large grazing-incidence wide- and small-angle X-ray scattering data sets and extracting structural, orientational and morphological information on thin films.
Open access
A novel user-friendly highly modular graphical user interface based tool is reported for sorting X-ray diffraction patterns by implementing machine learning. In a supervised learning approach, the tool can easily be used to identify and sort data containing specific experimental artefacts, or trained to perform routine data-analysis tasks such as hit finding.
A custom-developed software package, PYXIS, is introduced for the in-depth analysis of synchrotron X-ray micro/nanodiffraction data. Novel algorithms employed by this software package include zone-axis assisted indexing, a strategy for serial peak position comparison and automated dislocation characterization based on the Wilkens model.
Open access
A program has been developed to assist researchers interested in bending crystals to evaluate crystal deformation from a single optical image.
Open access
This work introduces X-Ray Calc 3, an open-source software package for simulating X-ray reflectivity (XRR) and reconstructing film structures on the basis of measured XRR curves, featuring a user-friendly interface and improved fitting capabilities.