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 10 January 2017

Ind_X: program for indexing single-crystal diffraction patterns

A Windows console program Ind_X for indexing single-crystal diffraction patterns is presented, and the implemented indexing method is briefly described.

Accepted 6 January 2017

Crystallographic and optical study of PbHfO3 crystals

This article details the use of birefringence imaging microscopy and high-resolution x-ray diffraction for determining the symmetries of the phases in PbHfO3 between room temperature and 870 K.

Accepted 5 January 2017

Debye-Waller coefficient of heavily deformed nanocrystalline iron

Extensive deformation of an iron alloy powder increases the static disorder contribution to the thermal factor, with a ~20% increase of Debye-Waller coefficient observed both by XRD and by EXAFS. MD simulations shed light on the underlying mechanisms, confirming the major role played by the grain boundary.

Accepted 3 January 2017

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.

Accepted 28 December 2016

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 a chemical composition gradient.

Accepted 28 December 2016

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.

Accepted 23 December 2016

On the completeness of the β→ω transformation in metastable β titanium alloys

The degree of completeness of the β→ω transformation in a metastable β titanium alloy has been determined by X-ray diffraction.

Accepted 22 December 2016

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.

Accepted 16 December 2016

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, which substantially increases the fidelity of information available in characterizing domain reorientation in ferroelectric materials.

Accepted 16 December 2016

Comparative study of structural phase transitions in bulk and powdered Fe–27Ga alloy by real-time neutron thermodiffractometry

High-resolution and high-intensity neutron diffraction was applied to characterize the 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.

Accepted 12 December 2016

Application of the Particle Swarm Optimization Method for the Analysis of WAXD Curves of Semicrystalline Polymers

This work presents a new optimization procedure, elaborated for decomposition of Wide Angle X-ray Diffraction (WAXD) curves of semicrystalline polymers, based on the Particle Swarm Optimization (PSO) method, one of the most effective artificial intelligence methods. It was shown that the effectiveness and convergence of the elaborated system are better than the related parameters of other algorithms.

Accepted 10 December 2016

New synchrotron powder diffraction facility for long-duration experiments

The world's first dedicated synchrotron instrument for long-duration experiments has been built and commissioned at Diamond Light Source. The new beamline I11 user facility is designed for the study of slow kinetics in polycrystalline materials.

Accepted 6 December 2016

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.

Accepted 5 December 2016

CBED Tools for semi-automatic measurement of crystal thicknesses

CBED Tools, a free plugin for the DigitalMicrograph software, is capable of fast and accurate measurements of crystal thickness and extinction distance based on the linear fitting method of convergent-beam electron diffraction (CBED) patterns. This tool is also able to perform thickness determination for very thin crystals when the traditional CBED thickness analysis does not work and to analyse the severely distorted fringes obtained when zero-order Laue zone Kikuchi lines strongly overlap with Kossel–Möllenstedt fringes.

Accepted 5 December 2016

MPI tray – a versatile crystallization plate for membrane proteins

A new crystallization plate (the MPI tray) has been developed for UV and visible imaging with membrane protein samples. Optimization of the surface properties fundamentally enhances the usability of the plate, even in the presence of detergents.

Accepted 3 December 2016

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.

Accepted 26 November 2016

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.

Accepted 23 November 2016

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 (Institut Laue–Langevin, Grenoble, France).

Accepted 17 November 2016

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.

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