The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.
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.
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 a 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, which substantially increases 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 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.
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.
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.
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 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.
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.
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.
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).
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.