Mean weighted residuals reveal systematic overestimation of Bragg intensities in single-crystal diffraction

Analysis of more than 8000 published data sets demonstrates that systematic overestimation of observed intensities can deceptively improve common agreement factors and atomic displacement parameters, masking underlying deficiencies in data quality.

Computation and sensitivity analysis of the deformation gradient tensor reconstruction in dark-field X-ray microscopy

A computational method is developed for the explicit reconstruction of the full deformation gradient tensor from the measurement of three symmetry-equivalent reflections in dark-field X-ray microscopy. The computations are extended to develop the sensitivity and uncertainty analysis methodologies to give a quantitative understanding of the reconstruction.

Conical diffraction of a synchrotron beam to probe the efficiency and morphology of blazed gratings

Grazing-incidence small-angle scattering is used as an all-in-one tool for examining blazed gratings. The technique is directly sensitive to optical performance and indirectly to groove profile and reflective surface roughness.

Integrating simultaneous interfacial shear rheology with neutron reflectometry for structural and dynamic analysis of fluid interfacial systems

We present a new setup at the FIGARO horizontal neutron reflectometer enabling simultaneous measurement of the structural and mechanical properties of liquid interfaces, combining neutron reflectometry with interfacial shear rheology.

Towards machine-learning-based on-the-fly analysis of neutron reflectometry

An automated machine-learning-based processing and analysis workflow for neutron reflectometry data is presented. The approach has been successfully used for on-the-fly analysis during an experiment at the Institut Laue–Langevin (Grenoble, France) and can be adapted to work at other neutron facilities seeking to enable real-time feedback-driven reflectometry analysis.

Design of polychromatic focusing optics for neutron reflectometers: rethinking REFocus optics

REFocus optics, employing an elliptical mirror and higher-order reflections, enable rapid wide-Q-range neutron reflectometry at reactor sources, achieving up to 100-fold faster measurements compared with conventional methods.

Approximate resolution convolution function for fitting a dispersion gap measured on a triple-axis spectrometer

An analytical convoluted gap function is presented for fitting either a linear or a quadratic dispersion gap in a constant-Q cut measured with a focused triple-axis spectrometer. It outperforms previous methods of fitting a gap, without requiring a full resolution convolution.

Current status of multilayer neutron interferometry with gaseous samples at J-PARC

First measurements of the neutron scattering lengths of ³He and ⁴He using a multilayer-type neutron interferometer at J-PARC are reported, demonstrating the initial feasibility of the method with prospects for improved precision.

Spin excitations near the pressure-induced antiferromagnetic transition in SrCu₂(BO₃)₂

Inelastic neutron scattering on SrCu₂(BO₃)₂ at 4.2 GPa reveals dispersive spin excitations in the antiferromagnetic phase, consistent with linear-spin-wave theory and highlighting the key role of interlayer coupling.

Magnetic structure in the two-dimensional van der Waals ferromagnet Fe₃GaTe₂

High-quality single crystals of Fe₃GaTe₂ were grown using the chemical vapour transport method, allowing for a precise determination of their crystal and magnetic structures. A shortening of the Feⁱ–Feⁱ distance enhances the Fe–Fe exchange interaction, providing a microscopic origin for its higher Curie temperature compared with Fe₃GeTe₂.

Accurate simulations of magnetic excitations in the neutron simulation package McStas

We present an accurate algorithm for simulating neutron scattering from spin waves in the ray-tracing package McStas.

mcstas_gisans: combining ray tracing with the distorted-wave Born approximation using McStas and BornAgain for virtual GISANS experiments

mcstas_gisans is a Python-based framework that enables simulation of grazing-incidence small-angle neutron scattering experiments by integrating McStas and BornAgain into a single workflow.

Modeling small-angle scattering data of porous and/or bicontinuous structures in n dimensions

A small-angle scattering fitting function is derived for porous materials with arbitrary fractal dimension. It includes a correlation peak and a power law at higher q.

Computational methods for automated center determination in electron diffraction patterns

This study evaluates and compares automated methods for center detection in 2D diffractograms. The methods have been implemented in EDIFF, an open-source user-friendly Python package for the processing of electron diffraction patterns.

Automated serial electron diffraction: implementation in LibraEDT and its applications

We describe a continuous serial electron diffraction implementation in LibraEDT that enables automated data collection with real-time frame evaluation, together with an accessible workflow for subsequent data processing.

Cryo-EM–microcrystal electron diffraction structural elucidation of cefadroxil: nanocrystallographic and neurotherapeutic insights into a β-lactam antibiotic

The first cryo-enabled microcrystal electron diffraction (cryo-MicroED) structure of the β-lactam antibiotic cefadroxil is reported, resolving its relative stereochemistry and confirming its known absolute configuration and crystal packing at atomic resolution. This work confirms cryo-MicroED as a nanocrystallographic approach for high-fidelity structural characterization of pharmaceutical small molecules.

Qu­antitative analysis of light-induced ion segregation in mixed-halide perovskites

A quantitative X-ray diffraction approach is introduced to resolve light-induced halide segregation in mixed-halide perovskite thin films, revealing the formation of Br-rich regions and their slow incomplete relaxation in the dark.

Epitaxy of ultrathin Fe₃O₄ films on SrTiO₃(001): influence of growth parameters on the formation of coexisting (111)- and (001)-oriented phases

Ultrathin Fe₃O₄ films grown on SrTiO₃(001) were systematically studied with respect to film growth parameters to clarify the coexistence of (111) and (001) orientations. X-ray diffraction analyses reveal the formation of an intermediate (111)-oriented phase during the initial growth stage, which persists even after preferential (001) growth is established.

Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem

A `fingerprint function' for crystal structures based on a normalized radial distribution function is presented, with a focus on its applications in the field of comparative crystal chemistry.

Modified crystallite group method for residual stress analysis of highly textured Cu/Mo nanomultilayers

We present a modified crystallite group method that enables reliable X-ray-based residual stress analysis in highly textured nanomultilayers exhibiting strong in-plane orientation relationships and growth twinning. By establishing a robust diffraction-plane selection framework and validating it through high-resolution scanning transmission electron microscopy and texture analysis, we provide a broadly applicable methodology for accurate stress evaluation in epitaxial multilayer systems.

Implementation of depth-resolved Laue microdiffraction by wire profiling at the Shanghai Synchrotron Radiation Facility

Wire profiling for depth-resolved Laue microdiffraction has been implemented on a conventional beamline with simple auxiliary equipment. An efficient wire geometric calibration method has been developed and the optimal depth reconstruction algorithm has been screened via forward simulation. This upgrade enables non-destructive crystallographic mapping of bulk materials at <10 µm depth resolution, extending the beamline from surface mapping to volumetric characterization.

A more rational order for the 230 space groups

The current ordering of space groups in Vol. A of International Tables for Crystallography is so full of inconsistencies that its basic patterns are obscured. A revised order based on a small number of principles has been developed. It should be especially useful for teaching.

NuMagSANS: a GPU-accelerated open-source software package for the generic computation of nuclear and magnetic small-angle neutron scattering observables of complex systems

NuMagSANS, a GPU-accelerated software package for the computation of nuclear and magnetic small-angle neutron scattering cross sections and correlation functions of complex systems, is presented.

indexGIXS: software for visualizing and interactive indexing of grazing-incidence scattering data

A program is described for visualizing grazing-incidence scattering data and interactive indexing of the observed diffraction spots.

GenL: an extensible fitting program for Laue oscillations and whole-pattern fitting

We present GenL, a flexible program utilizing differential evolution within a genetic algorithm that can be used to simulate and/or fit X-ray diffraction data from epitaxial thin films exhibiting Laue oscillations.

A pocket-portable device for high-pressure photocrystallography

A pocket-portable device for high-pressure photochemical experiments in a diamond anvil cell is described. The device enables irradiation by visible light during single-crystal X-ray diffraction data collection.

A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials. Addendum. Comprehensive tables for pattern reindexing

This article presents 45 symmetry-based tables which enable the reindexing of the 15 most common diffraction patterns of cubic materials. These tables are a supplement to the table of standard settings provided by Weirich [J. Appl.Cryst. (2024), 57, 1263–1269].

The RAPTR furnace: a rapid heating and cooling sample furnace for in situ X-ray scattering studies of temperature-induced reactions. Corrigendum

Errors in the article by Hu et al. [J. Appl. Cryst. (2024), 57, 88–93] are corrected.