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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


Enhanced crystalline perfection and fluorescence properties of p-terphenyl single crystals grown by vertical Bridgman technique with a novel modified growth vessel
Transparent p-terphenyl single crystals were grown by vertical Bridgman technique with the original and improved double-wall growth ampoules. The enhanced crystalline perfection and fluorescence properties of the improved-ampoule-grown crystal suggest that vertical Bridgman growth method with the modified growth vessel is effective for growing high-quality bulk single crystals of low-melting-point organic materials.

Nondestructive separation of residual stress and composition gradients in thin films by angle- and energy-dispersive X-ray diffraction. I. Theoretical concepts
Four different X-ray methods are introduced which allow for depth-resolved residual stress analysis in thin films with chemical composition gradient.

Nondestructive separation of residual stress and composition gradients in thin films by angle- and energy-dispersive X-ray diffraction. II. Experimental validation
Four different X-ray methods are introduced which allow for depth-resolved residual stress analysis in thin films with chemical composition gradient.

Structure evolution of aluminosilicate sol and its structure-directing effect on the synthesis of NaY zeolite
This work sheds some light on the impact of SiO2/Al2O3 ratios of the sol on structure evolution, including particle size, fractal dimension and the interplay between the fractal dimension and its activity to generate NaY zeolite. The mechanisms regulating the growth behaviour of the sols during ageing are proposed.

A Bayesian Approach to Modeling Diffraction Profiles and Application to Ferroelectric Materials
This manuscript demonstrates an entirely different numerical approach for profile modeling/fitting of diffraction peaks, Bayesian statistics combined with a stochastic sampling algorithm, to substantially increase the fidelity of information available in characterizing domain reorientation in ferroelectric materials.

Comparative study of structural phase transitions in bulk and powdered Fe-27Ga alloy by real-time neutron thermo-diffractometry
High-resolution and high-intensity neutron diffraction was applied to characterize atomic and magnetic structure and microstructure of Fe-27Ga alloy in the as-cast and powder states. Structural phase transformations occur with a noticeable difference in the as-cast and powder states of the alloy.

Concurrent Determination of Nanocrystal Shape and Amorphous Phases in Complex Materials by Diffraction Scattering Computed Tomography
The size and size anisotropy of nanocrystals is determined together with the distribution of amorphous phases inside a seven capillary model reactor filled with various nanomaterials. This is achieved by diffraction scattering computed tomography followed by Rietveld refinement and multivariate analysis of Rietveld backgrounds.

CBED Tools for semi-automatic measurement of crystal thicknesses
CBED tools, a free plugin of the DigitalMicrograph software, is capable of fast and accurate measurements of the crystal thickness and the extinction distance based on the linear fitting method (~ 1-2 min). This tool, is also able to perform thickness determination for very thin crystals when the traditional CBED thickness analysis does not work, e.g., only one fringe, or even the part of the first fringe is exhibited in the CBED disk. Moreover, it is also possible to analyse the severely distorted fringes when ZOLZ Kikuchi lines strongly overlap with K-M fringes.

MPI tray—a versatile crystallization plate for membrane proteins
A new crystallization plate (the MPI tray) was developed for UV and visible imaging with membrane protein samples. Optimization of the surface properties fundamentally enhanced the usability of the plate also in the presence of detergents. Here we report the design of a new crystallization plate, termed the MPI tray, which is optimized for UV and visible imaging with membrane protein samples. Following basic considerations regarding geometry and material, the surface properties of the plate were subjected to extensive analysis and modification in order to improve the performance in a robotic environment. An electrostatic surface potential was identified as the major problem affecting automated setup of experiments, and we found that treatment of the crystallization plate with ethanol is effective in removing this potential.

Roughness replication in neutron supermirrors
Long-range interface roughness correlation in Ni–Ti neutron supermirrors is found to manifest in plateaus and peaks in the diffuse neutron scatter. The features are of resonant character and are strongly dependent on the type of the supermirror structure (slowly increasing or decreasing bilayer thickness). Distorted wave Born approximation calculations yield the statistical parameters of the interface roughness correlations.

Nanoscale stability of two- and three-dimensional defects in Cu/Ag–Mo thin films
The thermal stability of highly defective nanotwinned thin Cu–Mo and Ag–Mo films was investigated using X-ray diffraction and high-resolution transmission electron microscopy. The exposure of segregation and precipitation processes leads to partial stabilization of the nanostructure in the Cu–Mo film and to full stabilization of the nanostructure in the Ag–Mo film, in accordance with thermodynamic and kinetic analyses performed as well.

Precision and accuracy of stress measurement with a portable X-ray machine using an area detector
Precision and accuracy in the determination of elastic stress are determined in the case of portable testing equipment using area detectors for in situ/in-line applications.

How many waters are detected in X-ray protein crystal structures?
The variability in the number of water molecules localized in protein crystallography depends not only on the crystallographic resolution, but also on other parameters. A multiple Poisson regression allows its estimation.

Homogeneous self-standing curved monocrystals, obtained using sandblasting, to be used as manipulators of hard X-rays and charged particle beams
A method for obtaining self-standing bent monocrystals is proposed. The crystal curvature was interpreted and parametrized, while the crystallographic quality was verified using hard X-ray diffraction at the DIGRA facility (ILL, Grenoble, France).

SUePDF: a program to obtain quantitative pair distribution functions from electron diffraction data
SUePDF is software to convert electron diffraction data to quantitative pair distribution functions.

WinPSSP: a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest
WinPSSP is a computer program running in the Windows OS based on the code of PSSP, applying direct-space methods to solve the crystal structures of small-molecule organic materials from X-ray powder diffraction data.

Oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling
Oscail provides facilities for small-molecule crystal structure solution and refinement based on SHELX and Superflip. Lattice analysis, crystal morphology prediction, high-quality graphics and an interface to molecular modelling are also provided.

CADEM: calculate X-ray diffraction of epitaxial multilayers
This article presents a powerful yet simple program, based on the general one-dimensional kinematic X-ray diffraction (XRD) theory, which calculates the XRD patterns of tailor-made multilayers and thus enables quantitative comparison of measured and calculated XRD data. As the multilayers are constructed layer by layer, the final material stack can be entirely arbitrary.

Evolution of the pore structure during the early stages of the alkali-activation reaction: an in situ small-angle neutron scattering investigation
The impact of precursor and activator chemistry on the development of nanosized pores in alkali-activated materials has been determined using small-angle neutron scattering. The emergence of pores during the initial 24 h of reaction has been quantified, with contrast variation showing that the dominant source of scattering is from pores in this type of sustainable cement.

Neutron total scattering of crystalline materials in the gigapascal regime
The combination of high-pressure neutron diffraction and total scattering of crystalline materials presents several unique challenges to established data collection and analysis methods. This paper presents a simple reproducible method for the acquisition of high-quality neutron total scattering data from crystalline materials at high pressure.

Radiation attenuation by single-crystal diamond windows
This work describes a semi-empirical attenuation correction that has been developed for neutron time-of-flight measurements with diamond-anvil cells.

Reliability of multigrain indexing for orthorhombic polycrystals above 1 Mbar: application to MgSiO3 post-perovskite
Experiments and simulations are used to evaluate the applicability of multigrain crystallography for high-pressure diamond anvil cell experiments. The method allows the retrieval of a large portion of the illuminated sample grains with an average theoretical resolution in grain orientation of 0.02° and a spatial resolution that requires further improvement.

Phase equilibria in the ternary reciprocal system Li, Ba // BO2, F and growth of bulk β-BaB2O4 crystals
On the basis of studies using a combination of differential thermal analysis, visual polythermal analysis and solid state synthesis, a detailed investigation into phase formation in the ternary reciprocal system Li, Ba // BO2, F has been carried out and its importance in growing barium borate crystals has been shown. The liquidus of the system is composed of primary crystallization fields of six compounds – BaB2O4, BaF2, LiBaF3, LiF, LiBO2 and LiBa2B5O10 – separated by co-crystallization curves and four nonvariant points.

Neutron diffraction of Cu–Zn–Sn ternary alloys: non-invasive assessment of the compositions of historical bronze/brass copper ternary alloys
A powerful methodology including time-of-flight neutron diffraction is applied in order to determine the chemical compositions of as-cast and annealed ternary alloys (Cu–Zn–Sn), produced in controlled workshop conditions.

Modelling of glass-like carbon structure and its experimental verification by neutron and X-ray diffraction
This paper reports the characterization of the atomic structure of a series of glass-like carbons by wide-angle neutron and X-ray scattering and molecular dynamics simulations.

Approximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil
Absorption measurements made using an ultra-thin (0.98/0.67 µm) Ti–Ni foil were used to fit Ni mass absorption coefficients just beyond the Ni K edge, with uncertainties of ±1%. A comprehensive list of mass absorption coefficients was compiled in the near-edge region, providing a significant improvement over existing coefficients present in the NIST XCOM and FFAST databases.

Quantitative X-ray pair distribution function analysis of nanocrystalline calcium silicate hydrates: a contribution to the understanding of cement chemistry
Quantitative analysis of the X-ray pair distribution function collected on calcium silicate hydrates having Ca/Si ratios ranging between 0.57 and 1.47 was applied. With increasing Ca/Si ratio, Si bridging tetrahedra are omitted and Ca(OH)2 is detected at the highest ratios.

Faceted growth of ({\bf {\overline 1}103})-oriented GaN domains on an SiO2-patterned m-plane sapphire substrate using polarity inversion
Energetically less favourable [{\overline 1}103]-oriented GaN faceted domains on an SiO2-patterned m-plane sapphire substrate are grown for the first time utilizing spontaneous polarity inversion.