forthcoming articles

A paper that illustrates the use of the CSD Python API in the community and showcases some example cases.

X-ray optical device with fine nanostructures was fabricated using an electrochemical approach. This contributed to improvement of spatial resolution as an optical element for X-ray diffraction imaging.

Demonstration of tools for operando pair distribution function analysis of nanocrystalline functional materials. The particular case being 3 nm TiO₂-bronze nanocrystals as active electrode material in a Li-ion battery.

This paper presents DFT2FEFFIT, an open-source Python-based software that regresses theoretical EXAFS spectra calculated from DFT structure models against experimental EXAFS spectra. DFT2FEFFIT could be of use for researchers involved in various fields of solid-state chemistry, physics and mineralogy.

Substrates with switchable magnetic contrast layers can significantly improve PNR investigation of soft matter objects.

Function and coefficients for computing resonant neutron scattering lengths for selected elements and isotopes are described.

This paper demonstrates the `rare-event-indicator', a robust machine learning framework to detect the onset of plastic deformation in polycrystalline materials.

A procedure for determining the degree of crystallography of composite materials has been developed, and its application to partially crystallized PPS samples, composited with CaCO₃ as a crystalline filler and e-glass as a non-crystalline filler, is demonstrated. The inverse application of the direct derivation method for quantitative phase analysis is used to separate the halo pattern intensity into the non-crystalline part of the polymer and the non-crystalline filler.

This article presents an investigation into the feasibility of X-ray powder diffraction of macromolecules with laser-driven X-ray sources, which may enable in-house sub-picosecond time-resolved structural studies of macromolecules.

This paper proposes a superior phase-retrieval algorithm for X-ray ptychography with almost the same computational efficiency as the conventional methods. It exploits an optimization technique, subgradient projection, which has an interesting property that means it can be expected to avoid yielding poor images.

Assuming that the errors affecting crystal rotations are random, formulae for the average and maximum errors of rotation axes are provided.

This article explores widely used approaches for two-time correlation calculations and common methods for extracting relevant information from correlation functions. The results are applicable to a wide range of processes including growth and coarsening.

Laboratory powder diffraction and microtomography techniques are sequentially used in the same volume of the same sample to study better the process of cement hydration with time.

Full pattern analyses of small-angle X-ray and neutron scattering data with both discrete reflections and central diffuse scattering are presented. Data with both equatorial streaks and 2- and 4-point reflections can be fitted in elliptical coordinates with relatively few parameters.

This paper demonstrates for the first time an event-mode imaging based neutron diffraction detector system that employs a scintillator screen, an image intensifier and a Timepix3-based camera. This highly configurable approach allows for large-solid-angle, low-cost neutron diffraction setups and this work shows that the performance is comparable with that of the ³He detectors on a time-of-flight neutron diffraction beamline. Rietveld analysis for this type of data was enabled by implementing data reduction in the MAUD Rietveld code.

This paper presents the new RMCProfile7 program for reverse Monte Carlo big-box modelling of multiple phase systems.

The implementation is described of tools for rapid X-ray diffraction data processing and analysis for dynamic compression experiments using a diamond anvil cell.