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.

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 and with an improved signal-noise ratio compared to conventional specular reflectometry.

The intrusion of a ternary electrolyte solution (KCl+CaCl₂) in pure silica chabazite is studied. The structural investigations reveal that the composition of the intruded species is different from those of the initial solution and that the K cations are separated from the Ca ones at the beginning of the intrusion. This seems to be due to different mechanisms of desolvation.

iModel is a 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.

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-p-T [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.

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 has been developed at ISIS for single-crystal diffraction applications. More than a factor of 3 improvement in efficiency was achieved with this detector compared with clear-fibre scintillator detectors. Software routines for further optimizations in position sensitivity and uniformity have been implemented for this type of detector. This new high-efficiency double-layer wavelength-shifting-fibre detector concept enables upgrades to the ISIS instrument suite and extends the scientific capabilities of the facility.

The program VUE analyses the distribution of 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. Its key features 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 a 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.