Radial spin echo small-angle neutron scattering method: concept and performance

The concept of a radially symmetric spin echo small-angle neutron scattering (SESANS) setup is introduced and analyzed.

Indexing of superimposed Laue diffraction patterns using a dictionary–branch–bound approach

A method is developed to determine multiple simultaneously illuminated crystallographic orientations producing superimposed Laue diffraction patterns on a single detector image, using only spot positions. Tests performed on simulated data show the capability of indexing at least 100 crystals, even if fake spots are added, true spots are removed and noise is added. Further validation on synchrotron microdiffraction data is also provided.

Digitization of imaging plates from Guinier powder X-ray diffraction cameras

A program for the digitization of Guinier powder diffraction images is described, which works with images from both optical and laser scanners. Thus, processing of data from storage-phosphor-based imaging plates and Ag-based photographic films is possible.

Depth-resolved Laue microdiffraction with coded apertures

A new Laue microdiffraction microscopy technique is introduced based on coded apertures for rapidly imaging the 3D microstructure of crystalline materials.

Rocking-curve imaging of high-quality protein crystals by non-dispersive X-ray optics in the double-crystal configuration

Rocking curve imaging using a double-crystal configuration with perfect protein crystals is demonstrated.

Describing small-angle scattering profiles by a limited set of intensities

An indirect Fourier transform method is presented which describes a solution scattering profile from a reduced set of intensities. Equations are derived to fit the experimental profile using least squares and to calculate commonly used size and shape parameters directly from the reduced set of intensities, along with associated uncertainties. An analytical equation is derived enabling regularization of the real-space pair distribution function. Convenient software is provided to perform all described calculations.

High-resolution 3D X-ray diffraction microscopy: 3D mapping of deformed metal microstructures

A full-field X-ray diffraction contrast method is presented (high-resolution 3D X-ray diffraction), for 3D mapping of plastically deformed microstructures. The essence of the method is the introduction of a 2D detector in the optical mid-field regime. The properties and limitations of the method are estimated by numerical simulations.

X-ray diffraction imaging of fully packaged n–p–n transistors under accelerated ageing conditions

X-ray diffraction imaging contrast from individual silicon n–p–n bipolar transistors within fully encapsulated packages under conditions of extremely high forward bias is interpreted as arising from the effects of current crowding in the emitter region.

Structure analysis of a buried interface between organic and porous inorganic layers using spin-contrast-variation neutron reflectivity

Spin-contrast-variation neutron reflectivity can be used to obtain multiple reflectivity curves from a single sample and a single beam source. This advantage of the technique allowed a structural analysis of the interface in a bilayer film comprising layers of acrylic urethane resin and methylated-perhydropolysilazane-derived silica (MePDS). It is revealed that, although the MePDS layer has a higher porosity near the interface with the resin, the resin did not permeate the pore network.

Specific analysis of highly absorbing nanoporous powder by small-angle X-ray scattering

The contributions of grain facet reflectivity and scattering from the bulk of a grain of highly absorbing material were calculated as a function of sample characteristics. To test these results, the scattering intensity of a grain of microporous ThO₂ was experimentally characterized by small-angle X-ray scattering using a synchrotron source. In addition, a new experimental method to probe the porous texture of nanoporous powders of highly absorbing compounds using a laboratory X-ray instrument has been proposed.

Site dependence of the magnetocaloric effect in Mn_5−xFe_xSi₃

The nuclear and magnetic structures of Mn₃Fe₂Si₃ are determined and the magnetic properties are compared with those of the parent compound Mn₅Si₃. The results imply that the distinct magnetic sites play an important role in the magnetocaloric behaviour of the family.

Revisiting neutron studies of reentrant spin glasses: the role of small-angle scattering

The application of neutron scattering to the study of metallic reentrant spin glasses is reviewed through a series of experimental results. In particular, the role of small-angle neutron scattering is highlighted. A few lines of work which could be pursued thanks to recent developments of the technique are suggested.

Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation

A novel and accurate method to align crystalline samples for Bragg coherent X-ray diffraction imaging using electron backscatter diffraction is presented. An efficient approach using the complex exponential of the phase to calculate the strain is also implemented, for greater accuracy in resolving crystal defects.

Reflectivity spectra as absorption resonant spectra: is it correct?

A linear dependence of reflectivity spectra on the resonant absorption coefficient is obtained in the total external reflection region, but only for ideal cases of low-absorptive homogeneous resonant media or ultrathin resonant layers. Restrictions for simplified treatment of the reflectivity spectra as absorption spectra are revealed by theoretical analysis and model calculations.

Mechanical stretching of a perfect single crystal: a routeway to a d-spacing tunable X-ray monochromator

Results of mechanical stretching/shrinkage in a perfect Si 400 single crystal are studied in order to use it as an angular static d-spacing tunable monochromator in the Bragg case.

A miniature airlock system to aid the cryo-cooling of protein crystals grown under anoxic conditions

In a glovebox, flash-cooling of oxygen-sensitive or oxygen-dependent protein crystals under anoxic conditions is challenging. To make this operation manageable, a new miniature airlock system was designed to facilitate the transfer, flash-cooling and retrieval of crystals from a glovebox into an external liquid nitro­gen container.

Small-angle neutron scattering study of mesoscale magnetic disordering and skyrmion phase suppression in the frustrated chiral magnet Co_6.75Zn_6.75Mn_6.5

In the frustrated chiral magnet Co_6.75Zn_6.75Mn_6.5, small-angle neutron scattering reveals that the mesoscale chiral magnetism displays strong disorder and the skyrmion phase is nearly entirely suppressed.

The Scatman: an approximate method for fast wide-angle scattering simulations

A fast method for wide-angle coherent scattering simulations of weakly absorbing isolated samples, called the Scatman, is presented. Its quantitative agreement with exact solutions and the low simulation time of its software implementation PyScatman open new perspectives for single-shot 3D coherent diffraction imaging.

Solid–solid phase transformation of aspirin at high pressures and room temperatures

This article describes the computation of the phase transformations between aspirin forms I and II that would be caused by application of various temperatures and pressures.

HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale

The design and operation of a newly commissioned single-crystal X-ray diffractometer (HTD2) are presented. The device enables experiments under simultaneous low-temperature and high-pressure conditions using a laboratory X-ray source.

Exploring solid states of atovaquone: crystal or glass?

The formation is reported of a new polymorph of atovaquone as the product of sublimation and evaporation of Form I. This is the first report on the sublimating behaviour and potential glass transition temperature of atovaquone.

A comparison of deep-learning-based inpainting techniques for experimental X-ray scattering

A number of machine-learning-based algorithms are presented for the reconstruction of gaps in experimental X-ray scattering images through inpainting approaches.

Epitaxies of Ca sulfates on calcite. II. The main {010}, {001} and {100} forms of bassanite epi-deposited on the {10.4} substrate form of calcite

A detailed description of 2D and 3D epitaxies of the main {010}, {001} and {100} forms of deposited bassanite (CaSO₄·0.5H₂O) on {10.4} calcite (CaCO₃) is reported.

Using 2D integral breadth to study plastic relaxation in a quasi-lattice-matched HgCdTe/CdZnTe heterostructure

The newly defined and rotationally invariant 2D integral breadth correctly measures plastification-induced peak broadening during micro-Laue diffraction experiments, and allows for both critical thickness and plastic onset measurements. Applied to the quasi-lattice-matched HgCdTe/CdZnTe heterostructure and taking into account the critical thickness only, it showed that the plastic onset of the rigid substrate perfectly matches the elastic limit of the smooth layer: a striking demonstration of the propagation of threading dislocations.

Faster and lower-dose X-ray reflectivity measurements enabled by physics-informed modeling and artificial intelligence co-refinement

An analysis approach for co-refinement of X-ray reflectivity measurement is presented, which works with sparsely sampled or noisy data for seven- to 200-fold speed increases.

Analysis of time-of-flight small-angle neutron scattering data on mesoscopic crystals such as magnetic vortex lattices

A method is presented for extracting quantitative information on superconducting vortex lattices and other mesoscopic structures from time-of-flight small-angle neutron scattering.

Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry

Promising new structures of transition metal dichalcogenides have been discovered theoretically. The low values of enthalpy suggest the possibility of experimental synthesis.

In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data

Combined neutron and X-ray powder diffraction investigations of CoFe₂O₄ are reported, aimed at investigating the robustness, reproducibility and reliability of structural parameters from Rietveld refinement.

The four Rs and crystal structure analysis: reliability, reproducibility, replicability and reusability

Across the sciences, generic monitors of trust in results from science are being introduced. As educators and researchers, the authors consider these terms within the context of biological and chemical crystal structure analyses.

Bond-length distributions in ionically bonded materials with decomposition by coordination environment

To aid understanding of the idea of the ionic radius, a statistical analysis of the bond-length distributions for real crystal structures in the Crystallography Open Database is presented. A package to reproduce the results is freely available from https://github.com/tkotani/CEBond.

From geology to biology: an interdisciplinary course in crystal growth

The authors share experience of teaching an interdisciplinary university course in crystal growth with examples ranging from geology to biology.

diffpy.mpdf: open-source software for magnetic pair distribution function analysis

Introduced here is the open-source software package diffpy.mpdf for magnetic pair distribution function analysis. Written in Python and part of the DiffPy suite for diffraction and pair distribution function analysis, this package allows users to build magnetic structures, calculate one- and three-dimensional magnetic pair distribution function patterns, and perform fits to magnetic pair distribution function data.

Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples

This paper presents the Domain Auto Finder (DAFi) program and its application to the analysis of single-crystal X-ray diffraction (SC-XRD) data from multiphase mixtures of microcrystalline solids and powders. The DAFi algorithm is designed to quickly find subsets of reflections from individual domains in a whole set of SC-XRD data and neither requires a priori crystallographic information nor is limited by the number of phases or individual domains.