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Preview: Forthcoming article in Journal of Applied Crystallography

Forthcoming article in Journal of Applied Crystallography

Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer


Nanoparticle Size Distribution Quantification: Results of a SAXS Inter-Laboratory Comparison
An extensive Round Robin experiment between SAXS laboratories has delivered a global uncertainty estimate for the measurands of a nanoparticle dispersion. Irrespective of the instrument pedigree, the distribution mean, width and volume fraction could be determined with an accuracy of 1%, 10%, and 10%, respectively.

X-ray focusing properties of doubly bent crystals
A study is presented of the X-ray focusing properties of ten conventional doubly bent crystal geometries. A general relation for sagittal and meridional image positions is derived. The characteristics of the images generated by the conventional crystal geometries on arbitrarily positioned detector planes are studied.

Electron backscatter diffraction study of orientation gradients at the grain boundaries of a polycrystalline steel sheet deformed along different loading paths
A statistical analysis of grain boundaries (GBs) in a polycrystalline steel sheet shows that a non-negligible fraction of the analyzed GB profiles can be described by an orientation profile with a constant slope near the GB and a constant value into the grain interior. Two parameters, based on the local orientation gradient assessed by electron backscatter diffraction, are proposed: boundary effective thickness and gradient average severity.

Bent Bragg–Laue monochromator for high-energy X-rays
A double-crystal monochromator composed of a meridionally bent Bragg crystal and a sagittally bent Laue crystal is proposed for bi-directional focusing of high-energy X-ray beams.

Characterization of AIIIBV superlattices by means of synchrotron diffraction topography and high-resolution X-ray diffraction
New possibilities are presented for the characterization of superlattices by means of section diffraction topography and high-resolution diffraction.

A Peltier-cooled microscope stage for protein crystal post-crystallization treatment
A Peltier-cooled microscope stage is described, together with its successful application to improving the diffraction quality of crystals of a multi-enzyme complex by slow cooling.

Hybrid multiple diffraction in semipolar wurtzite materials: (\bf 01\overline{1}2)-oriented ZnMgO/ZnO heterostructures as an illustration
Hybrid multiple diffraction has been employed to analyze r-oriented heterostructures. The study has been applied to the Zn1−xMgxO/ZnO system.

Evaluation of grain-average stress tensor in a tensile-deformed Al–Mn polycrystal by high-energy X-ray diffraction
A method for accurate determination of grain-average strain/stress tensors in polycrystalline aggregates is presented and applied to characterize their evolution in a tensile-deformed Al–Mn polycrystal.

A novel fast Fourier transform accelerated off-grid exhaustive search method for cryo-electron microscopy fitting
This paper presents a novel fast Fourier transform based exhaustive search method extended to off-grid translational and rotational degrees of freedom; it is applied to the cryo-electron microscopy fitting problem.

Tailoring morphology, structure and photoluminescence properties of anodic TiO2 nanotubes
TiO2 nanotube (TNT) structures were grown perpendicular to fluorine-doped tin-oxide-coated glass substrates by anodic oxidation of titanium films. The morphology, crystal structure and optical properties of TNTs were shown to be dependent on the thickness of the titanium film.

SAXS4COLL: an integrated software tool for analysing fibrous collagen-based tissues
SAXS4COLL is an interactive computer program for reduction and analysis of small-angle X-ray scattering data from fibrous collagen tissues, combining data reduction, bespoke background subtraction, semi-automated peak detection and calibration.

Double cone of eigendirections in optically active ethylenediammonium selenate crystals
Chiral crystals of ethylenediammonium sulfate are analyzed by X-ray diffraction and Mueller matrix ellipsometry, revealing an isotropic point and the associated double cone of eigendirections at 364 nm.

Continuous diffraction of molecules and disordered molecular crystals
The statistics of continuous diffraction patterns are determined and used to improve analysis of the diffraction of imperfect crystals of photosystem II.

Grazing-incidence small-angle neutron scattering from structures below an interface
Calculations of intensity in grazing-incidence small-angle neutron scattering are made for colloidal structures near a solid/liquid interface.

Solving proteins at non-atomic resolution by direct methods: update
A phase refinement procedure for ab initio structure solution with heavy atoms is described.

The nucleation of protein crystals as a race against time with on- and off-pathways
Concurrent aggregation pathways competing with crystal nucleation deplete the concentration of soluble protein by the sequential formation of small-order oligomers and metastable clusters. Off-pathway aggregates also have positive effects on protein crystallization by favoring heterogeneous nucleation.

How to assign a (3 + 1)-dimensional superspace group to an incommensurately modulated biological macromolecular crystal
(3 + 1)-dimensional superspace groups are explained for incommensurately modulated macromolecular crystals with an example.

Grain-growth engineering and mechanical properties of physical-vapour-deposited InSe platelets
The development of novel hexagonal microstructure of indium monoselenide (InSe) platelet crystals grown by physical vapour deposition has been elucidated for the first time. The investigations on grain boundary morphology, energy gap and strengthening of the vapour-grown crystals which resulted from the careful control of the microstructure provide pathways to realize superior crystals for the fabrication of solar cell devices compared to their counterparts synthesized by other methods.

On some aspects of crystallization process energetics, logistic new phase nucleation kinetics, crystal size distribution and Ostwald ripening
An analogy between the crystallization process and harmonic oscillation is established. It is argued that the crystallizing system responds to the change in its energetic status according to the well known Le Châtelier–Braun principle.

More features, more tools, more CrysTBox
CrysTBox is a suite of four tools for automated quantitative analysis of transmission electron microscope images and two crystallographic visualization tools. The recent development of this freely available package is described.

In situ transmission electron microscopy study of the thermally induced formation of δ′-ZrO in pure Zr and Zr-based alloy
The formation of δ′-ZrO in Zr-based samples was observed by in situ transmission electron microscopy during isothermal annealing. The nucleation sites, the crystal structure of the phase and its crystallographic correspondence to the α matrix were determined.

3D-printed jars for ball-milling experiments monitored in situ by X-ray powder diffraction
Three-dimensional (3D) printing allows one to design and easily manufacture jars for ball-milling experiments monitored in situ by X-ray powder diffraction. These jars have lower background and higher angular resolution than the standard plastic jars used for this purpose. Different designs are available for download in common 3D-printing formats.

Pattern decomposition for residual stress analysis: a generalization taking into consideration elastic anisotropy and extension to higher-symmetry Laue classes
Decomposition of multiphase diffraction patterns with respect to residual stress is considered, taking into account the effects of elastic anisotropy.

Theoretical and experimental study of the gradient properties and the resulting local crystalline structure and orientation in magnetron-sputtered CrAlN coatings with lateral composition and thickness gradient
Phase and texture formation in Cr–Al–N gradient samples is studied by X-ray diffraction, X-ray absorption spectroscopy and transport simulations of the sputter deposition process.