forthcoming articles
The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.
See also Forthcoming articles in all IUCr journals.
research papers
New robotic tools for multimodal non-destructive analysis and characterization of 2D and 3D objects
The forensic field requires versatile equipment for non-destructive characterization, analysis and inspection of 2D and 3D objects. The robotic scanner introduced here allows transmission X-ray imaging and mapping of individual photons with high-sensitivity and -resolution detectors. The broad capabilities of X-ray diffraction (XRD) imaging are now being complemented by X-ray fluorescence point analysis and mapping, multispectral macro imaging, and multispectral XRD analysis.
research papers
Integral X-ray diffuse scattering for studying irradiation-induced dislocation loops in single crystals
A computational and experimental investigation of integral X-ray diffuse scattering near Bragg reflections with a wide-open detector is presented for the case of small circular irradiation-induced dislocation loops in metals. The large wavevector asymptotic power-law falloff for such loops is determined computationally and incorporated into numerical and analytical integral X-ray diffuse scattering cross-section calculations. These calculations are shown to enable the experimental determination of the size distribution and concentrations of irradiation-induced dislocation loops in single-crystalline tungsten.
research papers
A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal–organic frameworks
Microcrystal electron diffraction (microED) was used to determine the crystal structure of a recently synthesized metal–organic framework (MOF) from powder crystallites. The structural descriptions of two other MOFs by microED are compared with results previously published using X-ray powder diffraction supported by density functional theory calculations.
computer programs
crystchemlib, a Python library and GUI for analysis of crystal structure datasets
The proposed Python library and graphical user interface (GUI) provide an open-source solution for crystal chemical analysis of both user data and published datasets. A user-friendly GUI ensures availability of the basic library features for crystallographers without programming skills, whereas more advanced use is possible for those familiar with Python.
research papers
Measuring the Burgers vector of dislocations with dark-field X-ray microscopy
This work introduces the first direct comparison of contrast arising from dislocations using dark-field X-ray microscopy (DFXM) and the established method of transmission electron microscopy (TEM). We propose a method to directly measure the Burgers vector of a dislocation based on the symmetry with which DFXM scans across a rocking curve for a given diffraction peak.
teaching and education
Top dusted adhesive tape sample preparation method for the X-ray diffraction analysis of small powder sample volumes with the Bragg–Brentano setup
This work provides practical information on the conventional top dusted sample preparation method and the top dusted adhesive tape sample preparation method. For the top dusted adhesive tape method, tapes with matte acetate or polyvinyl chloride backing are recommended as they cause a comparatively low background signal without high-intensity reflections.
research papers
Simulation of bent Laue crystals for a high-energy X-ray monochromator with heat load consideration
To assess the performance of a double-crystal Laue-case monochromator, this study utilizes crystal simulation which integrates two diffraction profile calculation methods, two crystal depiction approaches and dual thermal distortion treatments. The thermal assessment effectively captures interior lattice plane distortions, enabling the simulation of crystal conditions closely matching actual scenarios.
research papers
hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS
A demonstration is given of the use of discrete and low-dimensional structure models within the periodic formalism of conventional Rietveld refinement software for the calculation of total scattering patterns.
research papers
Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification
This article describes a new phase identification algorithm called poly intended for spotty selected-area electron diffraction patterns collected from polymorphic nanomaterials. We have developed this new approach to determine the predominant high-pressure phases produced in laser-shock-affected regions of silicon. In this study, applying this algorithm allowed us to reliably identify two new t32-Si and t32*-Si phases and indicate their relaxation time in other metastable high-pressure silicon phases.
computer programs