research papers
On the use of beam precession for serial electron crystallography
The use of electron beam precession in a (scanning) transmission electron microscope for serial crystallography experiments is thoroughly investigated, showing its potential for better crystal structure determination and refinement in the context of 3D electron diffraction.
research papers
Compact sextupole permanent magnet lens for focusing pulsed neutrons
A new compact nested rotating sextupole permanent magnet lens, with a total length of 200 mm, was developed and tested on the very small angle neutron scattering instrument at the China Spallation Neutron Source. Aberration-free focusing of pulsed neutrons with wavelengths between 11.0 and 15.5 Å was achieved for the first time.
research papers
A reference material for XRD line profile analysis
A nanocrystalline Fe–1.8%Cr steel powder is proposed as a reference material for testing different powder diffraction instruments and configurations, as well as different data-analysis methodologies.
research papers
MagStREXS: determining magnetic structures through resonant elastic X-ray scattering
This article presents the fundamental concepts and equations implemented in the program MagStREXS to determine magnetic structures based on resonant elastic X-ray scattering diffraction data.
research papers
Quantitative analysis of thin films through GIXD
This work introduces an algorithm to extract quantitative orientation and phase information of thin films using grazing-incidence X-ray diffraction. The approach is demonstrated using experimental data from three distinct systems, showcasing its broad applicability.
research papers
Classification and statistical analysis of structural disorder
We have developed a new classification system for disorder in crystalline materials based on analysis of the information present in crystallographic information files. By recognizing the role of the proximity of crystallographic sites to each other and the interplay of partial occupancies in creating disorder, we consider seven distinct types of disordered orbits and propose modifications to the way the entropy of disordered systems is calculated.
computer programs
The CSD Python API
An illustration is given of the use of the Cambridge Structural Database (CSD) Python API in the community with some example cases.
research papers
Inversion of the X-ray restrained wavefunction equations
The X-ray restrained wavefunction (XRW) approach could be a useful tool to propose new exchange–correlation (xc) functionals for density functional theory. Here, orbital-averaged XRW perturbation potentials of atoms (neon, argon and krypton) and simple molecules (dilithium and urea) are extracted and visualized for the first time, and their possible use in the development of new xc functionals is discussed.
computer programs
MUMOTT: software for analysis of multi-modal tensor tomography data
The MUMOTT Python package facilitates the analysis of small- and wide-angle X-ray scattering tensor tomography data, using CPU and GPU acceleration to simplify complex computational tasks. Designed for ease of use, extensibility and efficiency, MUMOTT aims to lower barriers to adopting tensor tomography methods within the wider research community.
editorial
Introduction to the SAS2024 special issue
The virtual special issue related to the 19th International Small Angle Scattering Conference (SAS2024, Taipei, Taiwan) is introduced. The articles included here were originally published in recent regular issues of Journal of Applied Crystallography and Journal of Synchrotron Radiation. The SAS2024 special issue is available at https://journals.iucr.org/special_issues/2025/sas2024/.
research papers
In hospite and ex hospite membrane architecture via SANS
Small-angle neutron scattering is used to detect signals from the photosynthetic membranes of symbiotic algae living inside and outside their host corals and anemones. A model is constructed for the scattering that allows the architecture of the triple membrane stack be understood in living organisms, with implications for their physiology.
computer programs
SAXS-A-FOLD: fitting protein structures with flexible regions to SAXS data
Predicted protein structures containing flexible regions, or solved structural units linked by disordered segments, will not have a unique conformation in solution. Starting from a single structure, the SAXS-A-FOLD webserver can generate thousands of conformations using a Monte Carlo method. It can compare their calculated SAXS profiles against experimental data, resulting in an ensemble of representative models.
research papers
Coherent multiple scattering in SAS: modeling approximations
A simple approximative approach is presented to model ultra small-angle neutron scattering and ultra small-angle X-ray scattering data when coherent multiple scattering is present. The underlying principles, exact solutions – similar to Mie scattering – and approximations are presented.
computer programs
CrimsonCalc: software for pressure determination via ruby fluorescence
Software optimized to fit ruby fluorescence spectra, automatically extract the peak positions and calculate the pressure according to the Ruby2020 gauge is presented.
research papers
Machine learning inversion from scattering for mechanically driven polymers
It is demonstrated that, when a semiflexible polymer is under external forces, these forces and the bending modulus, along with conformation variables of the polymer, can be extracted from the scattering function using a machine learning inversion method.
research papers
Laboratory three-dimensional X-ray micro-beam Laue diffraction
A novel laboratory-based 3D X-ray micro-beam diffraction technique has been developed and successfully validated. The setup enables the detection of grains as small as 10 µm, with an intragranular orientation uncertainty of 0.01°.
research papers
LaB6 as a calibration standard for high-temperature XRD
The isobaric thermal expansion coefficient of LaB6 at 1 atm was assessed from 298 to 998 K. We propose it as a temperature calibration standard for high-temperature X-ray diffraction work owing to its high temperature stability.
computer programs
GRASP
This article describes the GRASP software package, designed for the graphical inspection, reduction and analysis of multidetector data produced by the small-angle neutron scattering instruments at the Institut Laue–Langevin and other neutron sources.
research papers
Determination of resonant curves in ASAXS
Data interpretation in anomalous small-angle X-ray scattering is achieved by the use of atomic scattering factors determined via sample absorption measurement and the Kramers–Kronig relations.
research papers
Desmearing 2D SANS data by central moment expansions
This paper introduces a novel desmearing methodology utilizing the central moment expansion technique to correct resolution smearing in two-dimensional small-angle neutron scattering (SANS) data, particularly for anisotropic patterns in rheological SANS experiments. This model-free approach accurately reconstructs true intensity distributions, effectively recovers structural features and quantifies experimental uncertainties, enhancing the quantitative analysis of SANS data for complex fluid systems.
research papers
Operando anomalous XRD interleaved with X-ray absorption spectroscopy
A method is presented for achieving high-quality anomalous X-ray powder diffraction with an extended Q range using a flat-panel imaging detector that scans over a large angular range, coupled with transmission X-ray absorption spectroscopy. When combined with the in situ sample environment, this approach enables the isolation of specific elements within long-range and local structures, while tracking their evolution during reactions.
computer programs
New features in ATSAS-4
ATSAS is a comprehensive software suite for the processing, visualization, analysis and modeling of small-angle scattering data. This article describes developments in the ATSAS-4 release series.