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 4 October 2021

Intrinsic roughness and interfaces of Cr/Be multilayers

The paper shows overall quality of Cr/Be X-ray multilayer mirrors and gives estimated values of roughness and material intermixing separately.

Accepted 30 September 2021

RMC-DISCORD: Reverse Monte Carlo refinement of DIffuse Scattering and CORrelated Disorder from single crystals

Accepted 24 September 2021

Optimizing the geometry of aerodynamic lens injectors for single-particle coherent diffractive imaging of gold nanoparticles

An optimization procedure of an aerodynamic lens injector with variable geometry is presented using our previously developed numerical-simulation framework. The simulation results are validated by performing experiments on gold and sucrose nanoparticles. This work is envisioned to be an important step toward high-resolution single-particle imaging enabled by high-density beams of small nanoparticles, which are created by injectors optimized for size and material of the nanoparticles as well as for the experimental conditions.

Accepted 22 September 2021

Fisher information for optimal planning of X-ray diffraction experiments

An approach to optimization of the measurement configuration in X-ray diffraction by maximization of Fisher information is proposed. The developed technique is applied to high-resolution X-ray diffraction measurements and microstructure analysis.

Accepted 22 September 2021

The structural and magnetic properties of single-crystal Gd4Ga2O9

The single-crystal growth of Gd4Ga2O9 with the optical floating zone technique is reported. Abundant structural information through powder X-ray diffraction combined with Rietveld refinement has been obtained. Magnetic susceptibility and heat capacity measurements suggest an antiferromagnetic phase transition and strong magnetic frustration characteristics.

Accepted 17 September 2021

Hidden and apparent twins in uranyl-oxide minerals agrinierite and rameauite: a demonstration of metric and reticular merohedry

Two examples of twinning, by metric and reticular merohedry, in uranyl-oxide minerals demonstrate the care that must be taken during structural studies of (not only) such complex materials. This contribution also demonstrates the possibilities of the Jana2020 program in revealing twinning from subsequent refinement.

Accepted 17 September 2021

Evaluation of sample cell materials for aqueous solutions used in quasi-elastic neutron scattering measurements

For aqueous solutions in quasi-elastic neutron scattering (QENS) studies, Al alloys with higher Al content, boehmite coating, reduced surface area and reduced concentrations of dissolved oxygen tended to be resistant to corrosion. QENS measurements of the empty sample cells revealed that (1) the profile of the cell fabricated with copper-free Al alloy showed a minor scattering vector dependence and (2) reducing the real surface area of the Al surface effectively suppresses its scattering intensity.

Accepted 16 September 2021

Iterative diffraction pattern retrieval from a single focal construct geometry image

Accepted 9 September 2021

Recovering local structure information from high-pressure total scattering experiments

A method is presented for subtracting the pairwise correlations of a pressure-transmitting medium from neutron pair distribution functions obtained under hydro­static compression, and applied to Ni, MgO and α-quartz.

Accepted 8 September 2021

Neutron diffraction investigation of copper tellurite glasses with high real-space resolution

The structure of copper tellurite glasses has been investigated by neutron diffraction.

Accepted 7 September 2021

A remark on ab initio indexing of electron backscatter diffraction patterns

It is pointed out that ab initio indexing of electron backscatter diffraction (EBSD) patterns belongs to the field of indexing single-crystal diffraction data, and the problem can be solved on the same principles as indexing of patterns of other types. It is shown that EBSD-based data can be indexed by programs designed for X-ray data.

Accepted 7 September 2021

Theoretical and computational improvements to the algebraic method for discovering cooperative rigid-unit modes

The linear-algebraic approach to finding cooperative rigid-unit modes in interconnected networks has been greatly improved.

Accepted 7 September 2021

High-accuracy polarimetric studies on lead germinate single crystals

The electro-optical and gyration parameters of a lead germanate ferroelectric single crystal in the direction perpendicular to the optical axis have been investigated by a high-accuracy polarimetric technique.

Accepted 7 September 2021

The ISOTILT software for discovering cooperative rigid-unit rotations in networks of interconnected rigid units

ISOTILT is a user-friendly web-based software package for discovering the cooperative rigid-unit modes in materials whose structures contain interconnected networks of rigid units.

Accepted 4 September 2021

X-ray powder diffraction in education: part I, Bragg peak profiles

Peak profile functions in powder diffraction are presented with the support of Mathematica scripts, easily usable by interested readers, to explore the effect of different instrumental and microstructural parameters. Subsequent articles will illustrate the most common aberrations to the measured patterns and then total scattering methods.

Accepted 3 September 2021

A self-consistent approach to describe unit-cell-parameter and volume variations with pressure and temperature

A method is presented for the self-consistent description of the variations of unit-cell parameters of crystals with pressure and temperature.

Accepted 20 August 2021

BioSAXS on the SWING beamline at Synchrotron SOLEIL

This article describes recent developments on the SWING beamline for biological small-angle X-ray scattering (BioSAXS) experiments.

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