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.

Size-exclusion chromatography–small-angle neutron scattering system optimized for an instrument with medium neutron flux

Incorporating a size-exclusion chromatography–small-angle neutron scattering (SANS) system for a SANS instrument with medium neutron flux has resulted in the successful observation of the scattering profiles of target components in complexes.

Deep-learning-powered desmearing for small-angle scattering

We present a novel deep-learning-based desmearing network (DSNet) that requires minimal simulation data for pre-training before fine-tuning. DSNet demonstrates excellent noise robustness and remarkable generalization performance, validated through both simulations and experiments.

Insights into distorted lamellar phases with small-angle scattering and machine learning

This study employs Kolmogorov–Arnold networks to analyze neutron and X-ray scattering from distorted lamellar phases within a wave field representation, identifying topological defects and structural transitions. It offers insights into defect structures and their impact on material properties.

An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso­thio­uronium salts

The synthesis of new tetra­fluoro­borate and bromide salts of iso­thio­uronium compounds is presented, followed by structural and spectroscopic studies, demonstrating that using solid-state NMR-derived intermolecular distances as a restriction can increase the likelihood of finding the crystal structure model when solving a crystal structure from powder diffraction data.

Crystallographic, electronic and vibrational properties of 2D silicate monolayers

The present work reports a density functional theory investigation of the structural, electronic, Raman and infrared properties of the (001) monolayer of phlogopite [K(Mg,Fe)₃Si₃AlO₁₀(OH)₂, with Mg/Fe ratio ≥ 2] and how they change with different Fe²⁺/Mg²⁺ substitutions in the octahedral sheet.

Electron-density analysis of halide⋯halide through-space magnetic exchange

We analyse both charge and spin degrees of freedom in the electron density of NiX₂(3,5-lutidine)₄ (X = Cl, Br and I) to understand the nature of magnetic exchange via through-space Ni²⁺–halide⋯halide–Ni²⁺ interactions. We propose that remarkably strong interactions can occur in coordination polymers when the exchange pathway is `switched-on' by just very weak covalency and enhanced by a charge density that is naturally localized on the ligand's atoms that bond to the magnetic metal ions.

A generic cross-seeding approach to protein crystallization

A mixture integrating a wide variety of protein crystal fragments was used to obtain a new crystal structure of the human retinoblastoma binding protein 9.

A simple and robust high-pressure cell for transmission X-ray investigation

This work presents a simple and robust design for a high-pressure sample environment for in situ transmission X-ray diffraction, scattering and spectroscopy studies that facilitates combination with complementary techniques such as microscopy imaging and Raman spectroscopy. The cell is light; cheap; compatible with solids, gases and liquids; covers a temperature from 100 to 500 K; covers a pressure range from 0 to 350 bar; and exclusively has finger-tight connections.

XRDplayground: a Python-based educational tool for interactive learning of powder X-ray diffraction crystallography

To enhance learning through visualization, we present XRDplayground, an open-source software developed in Python that simultaneously simulates the unit cell and its powder X-ray diffraction pattern.