Full-pattern analysis of time-of-flight neutron transmission of mosaic crystals

A least-squares full-pattern analysis of the wavelength-dependent neutron transmission of mosaic crystals provides precise values of the spatial variation of lattice parameters, orientation, mosaicity and extinction factors in macroscopic specimens.

In situ time-resolved small-angle X-ray scattering observation of the fractal aggregation process in tin alkoxide polymeric solution

This paper concerns the investigation through small-angle X-ray scattering (SAXS) experiments of the aggregation process in polymeric solutions used for the elaboration of nanosized tin oxide crystals. This paper is part of a larger study focused on the determination of aggregation mechanisms of gelation of polymeric solutions. All the SAXS measurements have been performed in situ on the BM02 beamline at the ESRF.

Monoclinic M_A domains in anisotropically strained ferroelectric K_0.75Na_0.25NbO₃ films on (110) TbScO₃ grown by MOCVD

The ferroelectric domain structure of 30 nm thin K_0.75Na_0.25NbO₃ films grown on (110) TbScO₃ substrates using metal–organic chemical vapour deposition (MOCVD) was investigated with piezoresponse force microscopy and X-ray diffraction. A monoclinic M_A phase (together with a 90° rotated variant) could be identified with a highly perfect periodic domain pattern of narrow lateral domains of 25 nm in size extending over several micrometres.

X-ray absorption spectroscopy and density functional analysis of the Fe³⁺ distribution profile on Al sites in a chrysoberyl crystal, BeAl₂O₄:Fe³⁺

This work uses a novel synchrotron technique to characterize the distribution of Fe in chrysoberyl. The results show very good agreement on comparison of measurement and calculation to confirm the validity of this technique.

Performance evaluation and optimization of X-ray stress measurement for nickel aluminium bronze based on the Bayesian method

To help deal with the failure phenomena frequently encountered in the residual stress measurement of nickel aluminium bronze, a new approach based on the Bayesian model class framework is proposed to evaluate and improve the performance of current X-ray stress measurement analysis.

Growth of bainitic ferrite and carbon partitioning during the early stages of bainite transformation in a 2 mass% silicon steel studied by in situ neutron diffraction, TEM and APT

The current work investigates key aspects of the evolution of nano-bainite formation at low isothermal temperature during the early stages of the transformation in a high Si steel using neutron diffraction, transmission electron microscopy (TEM) and atom probe tomography (APT) techniques.

Taking a look at the calibration of a CCD detector with a fiber-optic taper

A check of the flat-field calibration of a CCD detector showed good agreement with the manufacturer's calibration. A position-specific effect was detected that requires an additional correction to scale diffraction data properly. The source of this effect is uncorrectable using the flat-field correction, leading to a modulation of sharp features.

A comparison of X-ray stress measurement methods based on the fundamental equation

A comparison of X-ray stress measurement methods is made, based on the unified fundamental equation. From the estimation of errors, the generalized cosα method can achieve good accuracy in triaxial stress measurement with three frames.

Structure determination of a pseudo-decagonal quasicrystal approximant by the strong-reflections approach and rotation electron diffraction

The structure of a complex pseudo-decagonal quasicrystal approximant PD1 was solved on the basis of the strong reflections of the known related structure PD2, and finally confirmed by three-dimensional rotation electron diffraction.

Orientation relationship of eutectoid FeAl and FeAl₂

The orientation relationship and interface plane of eutectoid FeAl and FeAl₂ lamellae are investigated in detail and a crystallographic model is proposed.

Reconstructing three-dimensional helical structure with an X-ray free electron laser

A computational model for solving the structure of a helical virus using an X-ray free-electron laser is presented. The inner discontinuity of the viral genome provides a decisive clue regarding the rotationally invariant Fourier space constraint of the diffraction volume.

X-ray crystal structure analysis of magnetically oriented microcrystals of lysozyme at 1.8 Å resolution

Lysozyme microcrystals in a matrix aligned three dimensionally by a magnetic field are shown to allow room-temperature structure determination at 1.8 Å.

Twin structures in CuO nanowires

The twin structures in CuO nanowires were systematically investigated by combining electron microscopy experiments and crystallographic calculation.

Laue lens to focus an X-ray beam for radiation therapy

A design study is presented of a Laue lens as an optical component to be used in combination with an X-ray tube to produce a convergent beam for radiotherapy application. The use of convergent beams may result in a high precision of the dose delivery. To demonstrate the effectiveness of the proposed system, a custom-made Monte Carlo simulation code and the GAMOS code have been used.

High-temperature Raman spectroscopy of the Cs₂O–B₂O₃–MoO₃ system for CsB₃O₅ crystal growth

Raman spectroscopy at high temperature has been applied to study in situ the microstructure of the solution in a Cs₂O–B₂O₃–MoO₃ growth system. The Raman spectra near the interface show that at the boundary an isomerization reaction from three- to four-coordinated boron occurred.

Interlaced X-ray diffraction computed tomography

A new data-collection strategy for X­ray diffraction computed tomography experiments is presented that allows, post experiment, a choice between temporal and spatial resolution.

Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction

Extraction of structure factor amplitudes from total scattering (Bragg + diffuse diffraction) data for local structure modeling remains a significant challenge, especially when considering time-of-flight measurements. Individual intensity contributions carry different statistical weights, with associated distinctive effects on data summation and correction. A comprehensive, statistically improved data analysis approach to correct and scale the complete volume of reciprocal space data in one step is described.

Crystallographic correlation between 5M and 7M martensite in an Ni–Mn–Ga alloy

Microstructural correlation associated with the transformation from 5M to 7M martensite in an Ni–Mn–Ga alloy was revealed by electron backscatter diffraction measurements.

Crystal structure and crystallographic characteristics of martensite in Ni₅₀Mn₃₈Sb₁₂ alloys

A detailed study has been carried out on the crystal structure and crystallographic organizations of martensite in Ni–Mn–Sb ferromagnetic multifunctional alloys, these being decisive factors for their magnetic field-induced properties. Complete information on these two issues has been worked out and is presented.

Comparative study of the field-induced and spontaneous AF2′ multiferroic phases in MnWO₄ and Mn_0.90Co_0.10WO₄ within the magnetic symmetry framework

It is shown that the incommensurate magnetic structures of multiferroic MnWO₄ (under a magnetic field H_b) and Mn_0.90Co_0.10WO₄ present the same magnetic symmetry. A comparative study under the magnetic superspace formalism reveals differences in the anisotropy of their magnetic modulations, the understanding of which illustrates the relevance of the different magnetocrystalline anisotropies of Co and Mn ions in the structures.

Detection of an ordered-structure fraction in amorphous silicon

There is a thickness dependence of optical constants for amorphous Si (a-Si) films in the range of 1.5–5.0 eV. A spectroscopic ellipsometry analysis indicates that continuous random networks are dominant in the a-Si films studied here.

Magnetic field-dependent spin structures of nanocrystalline holmium

Neutron diffraction experiments on nanocrystalline holmium suggest the absence of helifan(3/2) and helifan(2) structures at 50 K.

Thermo-physical properties of nonlinear optical crystal K₃B₆O₁₀Br

The thermo-physical properties of K₃B₆O₁₀Br crystals along the principal directions were systematically investigated. These properties are of importance for its practical application at high average power laser output.

A feasibility study of full-field X-ray orientation microscopy at the onset of deformation twinning

In this article, the adaptation of a previously introduced six-dimensional grain reconstruction framework to the case of deformation twinning in metallic alloys is described. The optimized procedure enables the detection and three-dimensional reconstruction of twin lamellae down to micrometre thickness and more accurate reconstruction of orientation maps at moderate levels of plastic deformation.

Origin of forbidden reflections in multiferroic Ba₂CoGe₂O₇ by neutron diffraction: symmetry lowering or Renninger effect?

Diffraction measurements on multiferroic Ba₂CoGe₂O₇ at room temperature with both hot and cold neutrons show that the scattered intensities detected at the positions of reflections forbidden in the tetragonal space group are entirely due to multiple diffraction (the Renninger effect).

Qu­antification of amorphous phases in the silt fraction of Mexican pre-Hispanic adobe earth bricks

Quantification of the amorphous phases in soil-related material micro-samples was achieved with an advantageous refinement methodology that carefully separates the instrumental profile parameters leaving a reduced number of sample-related parameters.

Wavelength-dispersive dark-field contrast: micrometre structure resolution in neutron imaging with gratings

This article describes experimental work demonstrating how dark-field neutron imaging can provide quantitative characterization of structures in the micrometre range which are not amenable to direct real space resolution.

The phase diagram of K_0.5Na_0.5NbO₃–Bi_1/2Na_1/2TiO₃

The phase diagram of K_0.5Na_0.5NbO₃–Bi_1/2Na_1/2TiO₃ is reported.

Identifying and qu­antifying amorphous and crystalline content in complex powdered samples: application to archaeological carbon blacks

Five black carbon-based archaeological powders from Pompeii are fully characterized by using a combination of nondestructive techniques. Characterizing these heterogeneous samples in this way provides a practical demonstration of a methodology available to be used for the identification, quantification and mapping of the crystalline and amorphous phases coexisting in a single sample.

Functional data analysis techniques for the study of structural parameters in polymer composites

A stochastic approach to analyse X-ray results and other physical properties of polymers and polymer composites is presented.

Laue diffraction behaviour in silver mosaic crystals at several gamma-ray energies and orientations

Cut silver crystals were tested at the Institute Laue–Langevin. Rocking curves were taken at multiple energies and crystallographic orientations and fitted using the Darwin model. For each crystal, the Darwin model gave values for the mosaicities and the crystallite sizes that were not consistent with one another.

Multigrain indexing of unknown multiphase materials

A multigrain indexing algorithm for use with samples comprising an arbitrary number of known or unknown phases is presented.

The Stanford Automated Mounter: pushing the limits of sample exchange at the SSRL macromolecular crystallography beamlines

The Structural Molecular Biology group at SSRL has upgraded its crystal mounting robot (SAM) to enable a sample pin exchange time of approximately 25 s during automated screening of samples.

Annular beam high-intensity X-ray diffraction based on an ellipsoidal single-bounce monocapillary

An ellipsoidal single-bounce monocapillary is employed to produce an annular X-ray beam, and the focal construct geometry high-intensity angular-dispersive X-ray diffraction technique is presented.

Microstrain distributions in polycrystalline thin films measured by X-ray microdiffraction

X-ray microdiffraction is used for acquiring microstrain distribution maps in polycrystalline thin films.

EDP2XRD: a computer program for converting electron diffraction patterns into X-ray diffraction patterns

A computer program for microscopy and microanalysis has been developed to convert electron diffraction patterns (rings) of multiple crystalline materials into X-ray diffraction patterns for analysis with X-ray diffraction software tools.

Hydrogen Bonds Computing Server (HBCS): an online web server to compute hydrogen-bond interactions and their precision

An online computing server, HBCS, has been developed to compute all potential hydrogen-bond interactions, with their distances and angles and their standard deviations, for a given macromolecular structure.

FIT2D: a multi-purpose data reduction, analysis and visualization program

FIT2D, a general-purpose and specialist one- and two-dimensional data reduction and analysis program, is described.

Comparison of structures applying the tools available at the Bilbao Crystallographic Server

The program COMPSTRU, available on the Bilbao Crystallographic Server (https://www.cryst.ehu.es), for the comparison of structures is presented. The utility of the program is discussed and illustrated with several examples.

Facilitating model reconstruction for single-particle scattering using small-angle X-ray scattering methods

This article describes software for fast model reconstruction from small-angle scattering data, providing real-time feedback on experiments.

Linac Coherent Light Source data analysis using psana

The software used to analyze data produced at the Linac Coherent Light Source X-ray free-electron laser is described.

Recent developments in CrystFEL

Developments in the CrystFEL software suite, for processing diffraction data from `serial crystallography' experiments, are described.

DENFERT version 2: extension of ab initio structural modelling of hydrated biomolecules to the case of small-angle neutron scattering data

The second updated version of the program DENFERT is introduced for ab initio biomacromolecular shape restorations from small-angle scattering data. The two major improvements concern the ability to treat small-angle neutron scattering data sets and the proper consideration of biomolecular hydration during the entire shape restoration procedure.

Boron carbide composite apertures for small-angle neutron scattering made by three-dimensional printing

Apertures for small-angle neutron scattering experiments and other precision components can be prepared with boron carbide/polymer composites by three-dimensional printing. Use of a ¹⁰B-enriched material gives a low level of background scattering.

Fiducial marker application method for position alignment of in situ multimodal X-ray experiments and reconstructions

A method is described for attaching gold fiducial markers to samples for X-ray measurements.

Powder sample-positioning system for neutron scattering allowing gas delivery in top-loading cryofurnaces

A system is presented for positioning powder samples in top-loading cryofurnaces during neutron scattering experiments while delivering set quantities of gases at set temperatures to the sample. The positioning system separates into an upper and a lower section, and the lower section can be inserted into a glove box for loading and sealing of a sample without exposing it to air.

Aurore: new software for neutron reflectivity data analysis. Corrigendum

An incorrect statement in the paper by Gerelli [J. Appl. Cryst. (2016), 49, 330–339] is corrected.

Analyzing diffuse scattering with supercomputers. Corrigendum

Errors in the paper by Michels-Clark, Lynch, Hoffmann, Hauser, Weber, Harrison & Bürgi [J. Appl. Cryst. (2013), 46, 1616–1625] are corrected.

Element-specific structural analysis of Si/B₄C using resonant X-ray reflectivity. Corrigendum

Errors in the article by Nayak, Pradhan & Lodha [J. Appl. Cryst. (2015), 48, 786–796] are corrected.

Jan T. Bonarski (1957–2016)

Handbook of Carbon Nano Materials Volume 7, Synthetic Developments of Graphene and Nanotubes. Edited by Francis D'Souza and Karl M. Kadish. World Scientific Press, 2016. Pp. 240. Price GBP 195.00, USD 295.00 (for the Volume 7 and 8 set). ISBN 9789814689175

Handbook of Carbon Nano Materials, Volume 8, Characterization, Conducting Polymer and Sensor Applications. Edited by Francis D'Souza and Karl M. Kadish. World Scientific Press, 2016. Pp. 320. Price GBP 195.00, USD 295.00 (for the Volume 7 and 8 set). ISBN 9789814689182