forthcoming articles

The article discusses the phase contrast effect and compare two simulation methods based on different theoretical frameworks. It demonstrates the ability to reproduce the phase effect in experimental data, using a well-known simulation framework McStas.

iModel is an innovative 3D crystal structure visualization program that allows users to manipulate and customize models. Developed using LabVIEW and Python, it is a potentially powerful tool for crystal structure visualization.

Bragg Spot Finder (BSF) is a UNet-based spotfinder with image preprocessing, a UNet segmentation backbone, and post-processing that includes artifact removal and Watershed segmentation. BSF is supported by the Bragg Spot Detection (BSD) benchmark image dataset containing more than 300 images with more than 66 000 spots.

A novel high-efficiency 2D position-sensitive WLSF ZnS:Ag/⁶LiF scintillator detector was developed at ISIS for single-crystal diffraction applications. More than a factor three improvement in efficiency was achieved with this detector compared to clear-fibre scintillator detectors. Software routines for further optimisations in position sensitivity and uniformity have been implemented for this type of detectors. This new high-efficiency double-layer WLSF detector concept enables upgrades to the ISIS instrument suite and extends the facility's scientific capabilities. Sketch of the double scintillator-fibre layer arrangement. A single layer consists of two orthogonal fibre planes (1 mm 3 mm pitch) sandwiched between scintillator sheets (450 µm thick) with reflective foils (50 µm thick) and a 5 mm B₄C plate to reduce neutron background.

The program VUE analyses the distribution of the 2D projections in cryoEM and presents this information in a quantitatively exact manner by maps and other diagrams.

This report describes an `order–disorder' transition in the recently discovered K₂Ca₃(CO₃)₄ material and the disordered β modification with an unusual K–Ca isomorphism in cation sites. The appearance of mixed K/Ca sites, in turn, causes strong orientational disorder of anions and the emergence of an inversion center (the ordered α modification is non-centrosymmetric).

A computer program called Multifitting, which was developed to model the optical properties of multilayer films over a wide range of wavelengths, is described here. The key features of Multifitting are the ability to work simultaneously with an arbitrary number of reflectometric and scatterometric experimental curves, and an ergonomic graphical user interface that is designed for intensive daily use in the characterization of thin films.

The disequilibrium Sn content in Pb inclusions present in ancient (Sn,Cu)-bronze samples may in principle be used for authentication purposes. The present article explores the applicability of the method, based on the precise diffraction measurement of the Pb lattice parameter.

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.