Experimental noise in small-angle scattering can be assessed using the Bayesian indirect Fourier transformation

It is found that the Bayesian indirect Fourier transformation algorithm can accurately estimate the noise level of small-angle scattering data. This can be used to (i) evaluate whether experimental errors are over- or underestimated, (ii) rescale the experimental error estimates, and (iii) determine what reduced χ² to aim for in model refinement.

Real-space modeling for complex structures based on small-angle X-ray scattering

A three-dimensional real-space model has been created for complex hierarchical materials by matching observed and simulated small-angle X-ray scattering patterns. The simulation is performed by arranging the positions of small primary particles and constructing an aggregate structure in a finite-sized cell.

Estimation and fingerprinting of the size distribution of non-interacting spherical particles from small-angle scattering data

A new and efficient method for the estimation of particle-size distribution from small-angle scattering data is presented. This method is based on features of the Porod plot.

Texture of NiGe(Sn) on Ge(100) and its evolution with Sn content

The texture of the Ni monostanogermanide phase was studied by in situ X-ray diffraction, in-plane reciprocal space mapping and pole figure analysis. Sn addition modified the out-of-plane and in-plane orientations and reduced the number of texture components.

Lateral deformations of a crystal of potassium acid phthalate in an external electric field

Unusual lateral structure deformations in a single crystal of potassium acid phthalate in an external electric field were found by X-ray diffraction techniques. Such deformations are shown to be due to the migration of disordered potassium cations in the structure.

Grazing-incidence X-ray diffraction tomography for characterizing organic thin films

A computational method that directly translates the scattering peak information to crystalline domain shapes and orientations is presented. The method is demonstrated at a synchrotron beamline with a standard X-ray scattering setup.

In situ growth of an ethyl p-hy­droxy­benzoate single crystal by the vertical Bridgman technique: a potential nonlinear optical material for third-harmonic generation

Good quality single crystals of ethyl p-hydroxy­benzoate (EPHB) were successfully grown by the vertical Bridgman technique. Their properties were investigated to assess the potential applications of EPHB as a nonlinear optical material.

An electric field cell for performing in situ single-crystal synchrotron X-ray diffraction

This paper describes the design and implementation of an electric field sample cell, used to perform in situ single-crystal synchrotron X-ray diffraction under an applied electric field and suitable for single-crystal samples that are greater than 100 µm in size.

Data reduction for serial crystallography using a robust peak finder

This article focuses on the challenges of hit finding and data reduction in serial crystallography (SX). An effective and reliable Bragg-peak-finding method, called robust peak finder (RPF), has been developed. RPF is based on the principle of robust statistics and can be used for SX data analysis.

Evolution of texture and internal stresses within polycrystalline rock salt using in situ 3D synchrotron computed tomography and 3D X-ray diffraction

This paper investigates the development of texture and lattice stresses within polycrystalline rock salt under 1D compression loading and unconfined compression loading by means of in situ 3D synchrotron micro-computed tomography and 3D X-ray diffraction.

Small-angle neutron scattering from CuCrZr coupons and components

Small-angle neutron scattering (SANS) is performed to analyse the microstructural state of a reference CuCrZr material with carefully controlled heat treatments, small-scale manufacturing mock-ups of assemblies and high-heat-flux-exposed mock-ups. The work demonstrates that SANS can be used for millimetre-scale analysis of small engineering components with minimal surface preparation.

Defocused travelling fringes in a scanning triple-Laue X-ray interferometry setup

This paper investigates both analytically and experimentally the effect of the defocus (the difference between the splitter-to-mirror and analyser-to-mirror distances) on the phase of the travelling fringes in a separate-crystal triple-Laue X-ray interferometer.

Visualizing lithium ions in the crystal structure of Li₃PO₄ by in situ neutron diffraction

The structure dynamics in Li₃PO₄ crystals are investigated using temperature-dependent neutron powder diffraction, which shows that the anisotropic displacement parameters, nuclear density distribution and bond valence map are subject to change with temperature. This information is useful for the study of lithium-ion diffusion in the crystal structure of a cathode or solid electrolyte for lithium-ion batteries.

ConFlat cell for operando electrochemical X-ray studies of lithium-ion battery materials in commercially relevant conditions

A cost-effective high-temperature-compatible ConFlat electrochemical cell has been developed for in situ/operando X-ray diffraction studies of lithium-ion battery materials. Mechanical, electrochemical and operando X-ray diffraction measurements are presented.

Simultaneous measurement of pole figure and residual stress for polycrystalline thin films: ω–φ′ compensated grazing-incidence diffraction in side-inclination mode

A new grazing-incidence diffraction geometry between in plane and out of plane is proposed for simultaneous pole figure and residual stress measurement for polycrystalline thin films. Automatic data processing models are developed with refraction corrections implemented.

Non-ambient X-ray and neutron diffraction of novel relaxor ferroelectric xBi₂(Zn_2/3,Nb_1/3)O₃–(1 – x)BaTiO₃

Combined non-ambient X-ray and neutron diffraction have been used to observe lattice parameter convergence in polar phases of the xBi(Zn_2/3 Nb_1/3)O₃–(1 − x)BaTiO₃ system below the ferroelectric composition limit at x < 5.0%. The lattice parameter convergence is correlated with peaks in the dielectric and piezoelectric coefficients.

Laboratory exploration of mineral precipitates from Europa's subsurface ocean

Precipitation experiments from a model Europan ocean solution subjected to fast and slow freezing suggest that the highly hydrated Na–Mg sulfate phase Na₂Mg(SO₄)₂·16H₂O is one of the lowest-temperature mineral phases likely to be stable on Europa's surface and may therefore be astrobiologically significant.

Refinements in phase fraction determination of textured alloys from transmission diffraction data

This paper discusses bias errors in phase fraction measurements that may occur when summing a series of complete Debye rings via transmission-based high-energy X-ray diffraction. Details of the errors, a method to make corrections to the data and a description of what crystallographic textures may be more problematic are included.

Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation

It is now recognized that, beyond composition mapping in three dimensions, atom-probe tomography can provide partial crystallographic information for the material volume under investigation. Detailed here is an original solution for identifying the crystal structure and crystal orientations within atom-probe tomographic reconstructions. The reported tools are open-source software and scale strongly on at least 3200 computing cores or 160 graphics cards.

Bubble-induced fast crystal growth of indomethacin polymorphs in a supercooled liquid

Bubble-induced crystal growth of indomethacin polymorphs not only depends on the interface created by the bubble but also strongly correlates with the true cavitation of the bubble.

Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data

A novel symmetry-adapted approach to analysing X-ray and neutron pair distribution function data is presented. Local deviations from the average structure are determined using representation analysis.

reciprocalspaceship: a Python library for crystallographic data analysis

reciprocalspaceship is a Python library for analyzing and manipulating reflection data from crystallography experiments. Using this library, it is possible to work interactively with crystallographic data, enabling easy integration with modern scientific computing libraries and supporting the rapid prototyping of new crystallographic methods and analyses.

New developments including X-ray standing waves in the dynamical Bragg diffraction program of X-ray Server

The X-ray Server program for calculating dynamical X-ray diffraction from crystals with strained surface layers has been updated to run ten times faster, be more stable, output X-ray standing waves and more.

Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package

The Pixel program can be run automatically by the Oscail package using either GAUSSIAN or Orca to calculate electron density.

Illustrated formalisms for total scattering data: a guide for new practitioners. Corrigendum and addendum

Errors and ambiguities in the article by Peterson, Olds, McDonnell & Page [J. Appl. Cryst. (2021), 54, 317–332] are corrected and clarified, respectively.