Uncovering hidden bias in neutron diffraction residual strain measurements

This work demonstrates that diffraction-based residual strain calculations and uncertainty estimates depend on how grain populations are sub-sampled, with important implications for interpreting residual stresses in heterogeneous materials with fine-scale microstructure and strain gradients.

X-ray-induced hydride formation in palladium nanowires in a gaseous hydrogen environment

Powder diffraction is used to reveal X-ray-induced hydride formation in palladium nanowires in a gaseous hydrogen environment.

The structure periodicity of [RE(NO₃)₃(H₂O)_n]·xH₂O salts and aqueous solutions with RE = La–Lu, Y. Systematic characterization based on experiments and calculations

This work provides a unified crystallographic description of a series of rare-earth nitrate hydrates, [RE(NO₃)₃(H₂O)_n]·xH₂O (RE = La–Lu, Y), and their aqueous solutions. The findings integrate X-ray diffraction, EXAFS, topological descriptors and computational modelling to offer transferable method­ologies for interpreting structural anomalies in coordination compounds and precursors for functional materials.

Analysis of small-angle scattering data of interacting ellipsoids using pair distance distribution functions

Pair distance distribution functions of interacting ellipsoidal particles can be hard to interpret. This difficulty can be circumvented partially by the generalized indirect Fourier transformation.

Full-profile qu­antitative X-ray diffraction analysis of alumina polymorphs and pseudoboehmite using the Debye scattering equation

A full-profile quantitative X-ray phase analysis method is developed for mixtures of low-temperature aluminium oxides and pseudoboehmite, combining experimental and calculated (via the Debye scattering equation) reference profiles. The approach provides high accuracy for model γ-Al₂O₃/χ-Al₂O₃ and γ-Al₂O₃/AlOOH mixtures and is applicable to complex nanocrystalline oxide and catalyst systems with poorly described diffraction patterns.

Nanostructured coherent systems in Ruddlesden–Popper (RP) tetragonal structures: simulation of diffraction patterns for the first term of RP series A₂BO₄ with correlations in the distribution of RP faults

This study investigates the impact of correlated Ruddlesden–Popper faults on the diffraction patterns of tetragonal A₂BO₄-type structures, using Sr₂TiO₄ as a representative example. Simulations demonstrate that these correlations give rise to distinctive diffraction features – including intensity redistribution, anisotropic peak broadening and diffuse scattering – that distinguish coherent intergrowths of Sr₂TiO₄ and Sr₃Ti₂O₇ from conventional two-phase systems.

Data-driven prediction of crystal growth kinetics in polymer-stabilized amorphous drugs

The purpose of this study was to develop a novel machine learning integrated framework for predicting the crystallization kinetics of amorphous drugs doped with low-concentration polymer. Several critical features influencing crystallization of amorphous solid dispersions were identified, encompassing active pharmaceutical ingredient related molecular descriptors and polymer-specific properties.

Family of (N×H)-polytypes with La₂WO₆-related stoichiometry

The structure and composition of metastable (N×H)-polytypes, N ∈ {3, 4, 5, 6, 7}, belonging to the family of La₂WO₆-related tungstates, are revealed by means of a La–O–W ternary convex hull construction based on density functional theory.

Analytical desmearing of Bonse–Hart ultra-small-angle neutron scattering data via truncated Abel inversion

A non-iterative analytical framework based on truncated Abel inversion is developed for desmearing slit-geometry ultra-small-angle neutron scattering data. The method directly relates measured and intrinsic intensities without iterative or empirical corrections, and achieves accurate and stable recovery of scattering profiles. Application to polymer-blend data demonstrates smooth continuity with small-angle neutron scattering measurements, enabling rigorous and model-independent data integration.

Neutron reflection properties of Si(111) single crystals for application in a backscattering spectrometer: a systematic approach

A systematic study of bent Si(111) analyser crystals evaluates the effects of growth method, surface treatment and thickness on neutron reflection performance. The results identify optimal crystal characteristics for future high-resolution neutron backscattering spectrometers, including MIRACLES at the European Spallation Source.

NeuDiff Agent: a governed AI workflow for single-crystal neutron crystallography

NeuDiff Agent accelerates the TOPAZ single-crystal neutron diffraction workflow at the Spallation Neutron Source from measured data to a structure suitable for publication through governed tool execution, auditable provenance and checkCIF assessment.

Microsecond X-ray reflectometry

X-ray reflectometry is accelerated to 213 µs net exposure time using galvanometer scanning, which enables unprecedented temporal resolution for studying dynamic thin-film processes.

Physical interpretation of Stephens' phenomenological parameters for anisotropic microstrain broadening in cubic systems

This study emphasizes the physical interpretation of Stephens' phenomenological parameters with respect to the nature of dislocations in cubic symmetry, validated through illustrative examples based on modified Williamson–Hall plot analysis.

Small-angle polarized neutron scattering study of strontium hexaferrite nanoplatelet ferrofluid

Structural and magnetic ordering in a ferrofluid consisting of hard magnetic SrFe₁₂O₁₉ nanoplatelets is studied by polarized small-angle neutron scattering in magnetic fields up to 1000 Oe. The results reveal consecutive and reversible transitions of the isotropically disordered phase existing at H < 20 Oe into a 1D-nematic columnar structure at 20 < H < 250 Oe, followed by rearrangement to smectic-like lateral ordering with collinear magnetization in neighboring columns above H = 250 Oe.

Qu­antifying resolution in pink-beam dark-field X-ray microscopy: experiments and simulations

A quantitative comparison between pink-beam and monochromatic dark-field X-ray microscopy (DFXM) shows that pink-beam DFXM offers up to two orders of magnitude higher flux and improved signal-to-noise ratio for time-resolved imaging, at the expense of an approximately tenfold loss in angular resolution. The results establish performance criteria and experimental strategies for optimizing pink-beam DFXM in studies of microstructure and strain evolution in crystalline materials.

Insights on carbon dioxide adsorption in a flexible 1-D coordination polymer from in situ X-ray scattering and density functional theory

In situ small-angle X-ray scattering (SAXS) and powder X-ray diffraction (XRD) studies, combined with density functional theory (DFT), are used to gain new insights into the variable structure and ordering of a 1-D coordination polymer under different gas pressure conditions. It is demonstrated how DFT calculations can elucidate SAXS and XRD studies of variable or uncertain structures when unambiguous single-crystal XRD determinations cannot be fully realized.

Shannon sampling based approach for the structural solution of nano-objects by laboratory and synchrotron SAXS data

We present a model-independent approach based on the Shannon sampling theorem to retrieve key structural parameters of proteins and core–shell micelles directly from small-angle X-ray scattering (SAXS) profiles. By bypassing the pair distribution function, the method overcomes q-truncation artifacts and provides reliable mass, size and aggregation number estimates even from noisy laboratory data. This formalism enables fast, robust and high-throughput analysis for both in situ and operando experiments.