Multi-scale and time-resolved structure analysis of relaxor ferroelectric crystals under an electric field

The electric field responses of the average and local lattice strains and polar nanoregions of relaxor ferroelectric PMN-30PT single crystals were revealed by multi-scale and time-resolved X-ray diffraction under DC and AC electric fields.

Laboratory X-ray powder micro-diffraction in the research of painted artworks

This review summarizes the methodological aspects of laboratory X-ray powder micro-diffraction and demonstrates the assets of the method in the research of painted artworks for evaluation of their provenance or diagnosing their degradation.

Sheet-on-sheet fixed target data collection devices for serial crystallography at synchrotron and XFEL sources

Fixed targets (`chips') offer efficient, high-throughput microcrystal delivery for serial crystallography at synchrotrons and X-ray free-electron lasers (XFELs). Within this family, sheet-on-sheet (SOS) chips offer noteworthy advantages in cost, adaptability, universality and ease of crystal loading. We describe our latest generation of SOS devices, which are now in active use at both synchrotrons and XFELs.

Duality of spaces and the origin of integral reflection conditions

The reciprocal of a non-primitive unit cell is not a unit cell and the basis vectors do not correspond to cell lengths.

Understanding secondary order parameters in perovskites with tilted octahedra

A symmetry guide for the secondary structural degrees of freedom and related physical properties generated by tilts of BX₆ octahedra in perovskites is proposed.

Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method

The growth quality of AlN single crystals was improved by optimizing the crucible structure for Al vapor transport with the help of finite element simulation.

The smearing function for a multi-slit very small angle neutron scattering instrument

This study validates the feasibility of applying a smearing method for the multi-slit very small angle neutron scattering instrument (MS-VSANS) at the China Spallation Neutron Source. Through analysis limited to a vertical range of 8 mm, the study demonstrates consistency between the predicted smearing function and experimental data, marking a significant milestone in utilizing real data from such instruments.

Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

New software capabilities in RMCProfile allow researchers to study the structure of materials by combining machine learning interatomic potentials and reverse Monte Carlo.

Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction

Direct measurements have been taken of nanoscale domain structure in ferroelectric lead zirconate titanate around a grain boundary. Characterizing the evolution of this structure under an electric field is critical for predicting dielectric and piezoelectric response.

Improving the reliability of small- and wide-angle X-ray scattering measurements of anisotropic precipitates in metallic alloys using sample rotation

Rotations of small- and wide-angle X-ray scattering samples during acquisition are shown to give a drastic improvement in the reliability of the characterization of anisotropic precipitates in metallic alloys.

The effects of low boron incorporation on the structural and optical properties of B_xGa_1−xN/SiC epitaxial layers

The effect of boron in B_xGa_1−xN/SiC heteroepitaxy was established by X-ray diffraction reciprocal-space maps on symmetric 0002 and asymmetric reflections. The density of screw and edge threading dislocations was quantified in the framework of the mosaic model.

Exploiting Friedel pairs to interpret scanning 3DXRD data from complex geological materials

A new processing technique for synchrotron scanning 3D X-ray diffraction data is introduced, utilizing symmetric Bragg reflections hkl and hkl, known as Friedel pairs. This technique is designed to tackle the difficulties associated with large, highly deformed, polyphase materials, especially geological samples.

Small-angle scattering and dark-field imaging for validation of a new neutron far-field interferometer

A neutron far-field interferometer is under development at NIST with the aim of enabling a multi-scale measurement combining the best of small-angle neutron scattering (SANS) and neutron imaging and tomography. We use the close relationship between SANS, ultra-SANS, spin-echo SANS and dark-field imaging and measurements of monodisperse spheres as a validation metric, highlighting the strengths and weaknesses of each of these neutron techniques.

Position-independent product increase rate in a shaker mill revealed by position-resolved in situ synchrotron powder X-ray diffraction

The position- and time-resolved monitoring of a mechanochemical reaction using synchrotron powder X-ray diffraction revealed a position-independent increase rate of product in the jar of a shaker mill.

Real-time analysis of liquid jet sample delivery stability for an X-ray free-electron laser using machine vision

This paper describes real-time statistical analysis of liquid jet images for serial femtosecond crystallography (SFX) experiments at the European XFEL. This analysis forms one part of the automated jet realignment system for SFX experiments at the SPB/SFX instrument of the European XFEL.

Modulating phase segregation during spin-casting of fullerene-based polymer solar-cell thin films upon minor addition of a high-boiling co-solvent

Combined 100 ms-resolved grazing-incidence small/wide-angle X-ray scattering and optical interferometry reveal that the additive diiodooctane can double the solvent evaporation rate, thereby effectively suppressing the rapid spinodal decomposition process in the early stage of spin-coating, favouring slow phase segregation kinetics with nucleation and growth.

Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction

This study examines the quality of charge density obtained by fitting the multipole model to wavefunctions in different basis sets. The complex analysis reveals that changing the basis set quality from double- to triple-zeta can notably improve the charge density related properties of a multipole model.

Symmetry groups of the Batak basketweave patterns

The symmetry groups of the weave patterns of the baskets, trays and mats of the Batak, an indigenous community in the Philippines, are discussed in this paper. The two-way twofold weaving technique is used by the Batak, and this study points to a total of 15 layer groups found in the Batak weaves out of the 80 layer groups known in crystallography.

Non-invasive nanoscale imaging of protein micro- and nanocrystals for screening crystallization conditions

The article presents a non-invasive nanoscale imaging technique that can be used in screening crystallization conditions for protein micro- and nanocrystals.

Advanced EXAFS analysis techniques applied to the L-edges of the lanthanide oxides

The L-edge extended X-ray absorption fine structure (EXAFS) spectra of the entire set of lanthanide oxides were collected and modeled, taking into consideration the aggregation of inequivalent absorbing sites, geometric parameterization of the crystal lattice and multielectron excitation removal.

Optimal operation guidelines for direct recovery of high-purity precursor from spent lithium-ion batteries: hybrid operation model of population balance equation and data-driven classifier

This study proposes an operation optimization framework for impurity-free recycling of spent lithium-ion batteries. Using a hybrid population balance equation integrated with a data-driven condition classifier, the study firstly identifies the optimal batch and semi-batch operation conditions that significantly reduce the operation time with 100% purity of product; detailed guidelines are given for industrial applications.

Multimodal reconstruction of TbCo thin-film structure with Bayesian analysis of polarized neutron reflectivity

For the first time, a multimodal reconstruction of a magnetic thin-film structure has been performed using polarized neutron reflectivity. This has been achieved by implementing the Bayesian approach in combination with error correction based on the maximum likelihood method and instrument function optimization.

Specific radiation damage to halogenated inhibitors and ligands in protein–ligand crystal structures

This article reports an investigation into the effects of specific radiation damage to halogenated ligands in crystal structures of protein–inhibitor complexes.

Animations, videos and 3D models for teaching space-group symmetry

Animations, videos and 3D models have been designed to visualize the effects of symmetry operators on selected cases of crystal structures, pointing out the relationship with the diagrams published in International Tables for Crystallography, Vol. A.

Grazing-incidence small-angle neutron scattering at high pressure (HP-GISANS): a soft matter feasibility study on grafted brush films

We present a demonstration of high-pressure grazing-incidence small-angle neutron scattering for soft matter thin films. The results suggest changes in water reorganization at different pressures.

AnACor2.0: a GPU-accelerated open-source software package for analytical absorption corrections in X-ray crystallography

AnACor2.0 significantly accelerates the calculation of analytical absorption corrections in long-wavelength crystallography, achieving up to 175× speed improvements. This enhancement is achieved through innovative sampling techniques, bisection and gridding methods, and optimized CUDA implementations, ensuring efficient and accurate results.

PyFaults: a Python tool for stacking fault screening

An open-source Python library for identifying and screening potential stacking fault models in crystalline materials with planar disorder is presented.

TOMOMAN: a software package for large-scale cryo-electron tomography data preprocessing, community data sharing and collaborative computing

Here we describe TOMOMAN (TOMOgram MANager), an extensible open-source software package for handling cryo-electron tomography data preprocessing. TOMOMAN streamlines interoperability between a wide range of external packages and provides tools for project sharing and archiving.

RAPID: an ImageJ macro for indexing electron diffraction zone axis spot patterns of cubic materials

RAPID is an ImageJ macro script developed for the quick determination of sample orientation and indexing of calibrated and uncalibrated zone axis aligned electron diffraction patterns from materials with a cubic crystal structure.

GRASP Integrated 3D Plotter: GRIP

This article describes the implementation of GRIP as a module of GRASP, enabling the fully three-dimensional visualization and analysis of data collected on small-angle neutron scattering instruments.

A micro-beamstop with transmission detection by fluorescence for scanning-beam synchrotron scattering beamlines

The correct determination of X-ray transmission at X-ray nanoprobes equipped with small beamstops for small- and wide-angle X-ray scattering collection is an unsolved problem with huge implications for data correction pipelines. We present a cost-effective solution to detect the transmission via the X-ray fluorescence of the beamstop with an avalanche photodiode.

Determination of the degree of crystallinity of polyphenyl­ene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method. Corrigendum

An erroneous equation and some values of related parameters in the paper by Toraya [J. Appl. Cryst. (2024), 57, 1115–1126] are corrected.

Verification of a method for determining the degree of crystallinity using experimental and computer-generated powder diffraction patterns. Corrigendum

An erroneous equation and some values of related parameters in the paper by Toraya [J. Appl. Cryst. (2023), 56, 1751–1763] are corrected.