forthcoming articles

The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.

See also Forthcoming articles in all IUCr journals.

Accepted 7 June 2024

DFT2FEFFIT: a DFT-based structural toolkit to analyze EXAFS spectra

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.

Accepted 6 June 2024

Magnetic contrast layers with functional SiO2 coatings for soft matter studies with polarized neutron reflectometry

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

Accepted 6 June 2024

Resonant neutron scattering lengths

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

Accepted 31 May 2024

Rapid detection of rare events from in situ X-ray diffraction data using machine learning

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

Accepted 29 May 2024

Determination of the degree of crystallinity of polyphenyl­ene sulfide (PPS) composited with crystalline and noncrystalline fillers by applying the direct derivation method

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, was demonstrated. The inverse application of the direct derivation method for quantitative phase analysis is used for separating the halo pattern intensity into non-crystalline part of polymer and non-crystalline filler.

Accepted 28 May 2024

On the feasibility of time-resolved X-ray powder diffraction of macromolecules using laser-driven ultrafast X-ray sources

This article presents an investigation into the feasibility of doing 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.

Accepted 24 May 2024

Quality assessment of the wide-angle detection option planned at the high-intensity/extended Q-range SANS diffractometer KWS-2 combining experiments and McStas simulations

The performance of the WANS option on pinhole SANS instruments to measure data over a wide angular range with variable resolution can be assessed by comparison with the McStas simulation of ideal experimental conditions on the instrument.

Accepted 20 May 2024

Subgradient-projection-based stable phase-retrieval algorithm for X-ray ptychography

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 avoid getting poor images.

Accepted 20 May 2024

On the magnitude of error in the determination of rotation axes

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

Accepted 16 May 2024

On the analysis of two-time correlation functions: equilibrium versus non-equilibrium systems

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.

Accepted 15 May 2024

X-ray tensor tomography for small-grained polycrystals with strong texture

The article reports an investigation and comparison of different algorithms from small-angle X-ray scattering tensor tomography for reconstructing the anisotropic scattering density of samples with fast directional variation. The different methods are tested using wide-angle scattering data from an as-drawn steel wire.

Accepted 15 May 2024

Mix and measure II – joint high-energy laboratory powder diffraction and microtomography for cement hydration studies

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.

Accepted 14 May 2024

Inferring effective electrostatic interaction of charge-stabilized colloids from scattering using deep learning

A deep learning approach has been developed for analyzing small-angle scattering data, effectively addressing the potential inversion problem in colloids. The method is validated using both simulation results and experimental spectra of charged silica suspensions, and is shown to outperform existing approaches in accuracy and efficiency. This study highlights the potential of deep learning in soft-matter research.

Accepted 14 May 2024

Evolution of elliptical SAXS patterns in aligned systems

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.

Accepted 13 May 2024

Demonstration of neutron time-of-flight diffraction with an event-mode imaging detector

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.

Accepted 9 May 2024

Updating direct methods II. Reduction of the structural complexity when triplet invariants are estimated via the Patterson map

A recently published probabilistic theory estimates triplet invariants by using the Patterson peaks as prior information. This paper is the first experimental test: it is shown that the new estimates are so accurate that they may be applied to macromolecules. Structural complexity and atomic data resolution are no longer critical limits.

Accepted 9 May 2024

Approaches and challenges in whole-nanoparticle refinements from neutron total-scattering data

Data reduction and analysis approaches targeting whole-nanoparticle atomistic refinements from neutron total-scattering data are discussed. Refinements performed using the reverse Monte Carlo method are illustrated with the structural characterization of doped ceria nanoparticles.

Accepted 7 May 2024

RMCProfile7: reverse Monte Carlo for multiphase systems

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

Accepted 6 May 2024

Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III

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

Accepted 1 May 2024

Determination of α lamellae orientation in a β-Ti alloy using electron backscatter diffraction

A combination of electron backscatter diffraction and small-angle X-ray scattering analyses was employed to index all main axes and faces of an α lath not only in the cubic coordinate system of the parent β phase but also in the hexagonal system of the α phase.


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