forthcoming articles

This work presents a time-of-flight small-angle neutron scattering instrument concept based on an optimization workflow using McStas simulations to explore the parameter space with a focus on instrument performance for a given scientific objective.

A combination of detailed EBSD and SAXS analyses was employed to index all main axes and faces of an α lath not only in the cubic coordinate system of the parent β phase, but also in the hexagonal system of the α phase.

The influence of various combinations of residual stress, composition, and grain interaction gradients in polycrystalline materials with cubic symmetry on X-ray stress analysis by energy dispersive diffraction is discussed on the basis of simulations for ferritic and austenitic steel.

A statistical study revealed that the direct connection between fracture and nucleation of griseofulvin was weakened in the presence of PVP K90. crystal growth kinetics and molecular dynamics were both reduced in the presence of PVP K90

An ultrahigh-purity aluminium (>99.999%) window that can generate much lower small-angle neutron scattering than conventional aluminium alloys and has a fracture toughness much higher than monocrystalline silicon was implemented as the 500 mm-diameter neutron window in SANS-J at JRR-3, Japan.

This feature article emphasizes the vital role of structural sciences, serving as a bridge between the fundamental understanding of materials and their applications, by elucidating the atomic and molecular intricacies that define the performance of functional materials. Spanning diverse fields, from energy storage to catalysis, the manuscript emphasizes the evolving experimental techniques that have revolutionized our understanding of structures and dynamic processes, positioning structural science as the essential guide to the future development of functional materials.

A laboratory X-ray topography technique is presented. One of the advantages of this technique is that it can be used to visualize dislocations in non-polished and non-planar crystals with a very pronounced surface profile.

MatchMaps is a generalization of the isomorphous difference map allowing for computation of difference maps between poorly isomorphous and non-isomorphous pairs of crystallographic data sets. MatchMaps is implemented as a simple-to-use Python-based command-line interface.

Since not pertaining to the class of subperiodic groups, line groups thus far have been beyond the scope of symmetries traditionally studied in crystallography, although they describe symmetry of numerous one-dimensional crystals. Therefore together with an overview of frieze, rod and layer groups, a brief introduction to line groups is presented, aiming to aid the crystallographic community in grasping these symmetries and discovering pertinent literature.

Serial crystallography (SX) requires efficient processing of numerous diffraction patterns. Presented here is the TORO indexer, a high-performance indexing solution designed with the PyTorch framework. This adaptable tool operates seamlessly across various computational platforms such as GPUs, CPUs and TPUs. In benchmark tests, TORO achieves a remarkable speed-up on GPUs and TPUs over traditional CPU-based methods. It also competes against well established algorithms, offering superior processing speed without compromising indexing quality. Its design ensures easy integration into existing software, making it a vital tool for evolving SX techniques and catering to ever-expanding data volumes.

The structural changes occurring during pyrolysis from pre-ceramic polymer to polymer-derived ceramic are traditionally challenging to characterize, and the inclusion of nanoparticle filler throughout the matrix complicates this further. In this work, the authors demonstrate the value of synchrotron X-ray scattering and pair distribution function analysis to track these structural changes with isolation of nanoparticle–matrix interactions at the local scale.

A SAXS/WAXS-based methodology is proposed for simultaneously quantifying size distribution and degree of crystallinity of NPs. Experimental results are shown for cubic-like CeO₂ NPs.

Reflectivity from liquid surfaces can be accurately obtained from the diffuse scattering signal around the specular reflection measured by grazing incidence off-specular scattering experiments along with the capillary wave model of diffuse scattering. This method allows for a much faster reflectivity profile acquisition with an improved signal–noise ratio compared with conventional specular reflectometry.

A self-supervised denoising algorithm taking advantage of the physical symmetry of X-ray patterns is introduced.

A Python-based software package is presented that can compute the pair angle distribution function from X-ray or electron fluctuation scattering data of disordered materials.

High-pressure/high-temperature experiments using monoclinic CrTe₃ as a starting phase result in a novel structural polymorph identified as CrTe₃ (P2/m) using dedicated methods of synchrotron X-ray diffraction and transmission electron microscopy. The magnetic properties of the novel CrTe₃ phase were investigated through temperature- and field-dependent magnetization measurements and correlated with auxiliary theoretical investigations by first-principles electronic structure calculations and Monte Carlo simulations.

The possible energies of different active adsorption sites of nanostructured Mo-doped symmetric reduced graphene (rG), Mo-decorated graphene, asymmetric reduced graphene and reduced graphene oxide (rGO) have been calculated using density functional theory (DFT). Covalent interactions between Mo and rG/rGO structures result in adsorption bonding, enhancing electrical conductivity and making them ideal for eliminating pollutants.