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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


Phase-Retrieval of Coherent Diffractive Images with Global Optimization Algorithms
Phase retrieval algorithms combined with global optimisation techniques have shown robust, reliable, and outperformed in coherent diffractive imaging.

Morphological and crystallographic anisotropy of severely deformed commercially pure aluminum by 3D-EBSD
Morphological and crystallographic anisotropy of severely deformed commercially pure aluminum is studied by conventional and 3D-EBSD. Saturation of texture, grain refinement and formation of microstructure are discussed in the light of different microstructural coarsening mechanisms.

Nanocrystallography measurements of early stage synthetic malaria pigment
Serial Femtosecond Crystallography (SFX) at the X-ray Free Electron Laser (XFEL) enables crystllographic data to be collected from samples orders of magnitude smaller than at the synchrotron. Here we use SFX to investigate the nascent structure of β-hematin derived from nanocrystals and compare it to the well known structure derived from macroscopic crystals of the same material.

X-ray diffraction study on (111)-textured palladium thin films under hydrogen loading and unloading: film structure evolution and its mechanism
An X-ray diffraction study was conducted on (111)-textured palladium thin films under cyclic hydrogen loadings. The film structure evolution was observed and its mechanism investigated.

Improved crystal structure solution from powder diffraction data by the use of conformational information
Significant gains in the performance of the DASH software package have been realized using the conformational information derived from the Cambridge Structural Database and are demonstrated using 51 powder diffraction data sets.

Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm
Significant gains in the performance of the global optimization algorithm in the DASH software package have been realized using the irace automatic configuration tool and are demonstrated using over 100 powder diffraction datasets.

An insight into the synthesis, crystal structure, geometrical modelling of crystal morphology, Hirshfeld surface analysis and characterization of N-(4-methyl­benzyl)­benzamide single crystals
Intermolecular interactions in the N-(4-methyl­benzyl)­benzamide crystal are perfectly discerned using a Hirshfeld surface. An method to determine the crystal morphology from the propagation vector of the centre of mass of the molecular basis in the crystal system is outlined.

Quantifying adsorption-induced deformation of nanoporous materials on different length scales
Simultaneous small-angle neutron scattering and dilatometry reveal water-adsorption-induced deformation of silica materials with hierarchical porosity along with their adsorption isotherm.

Extended model for the reconstruction of periodic multilayers from extreme ultraviolet and X-ray reflectivity data
An extended model for reconstruction of periodic multilayers from grazing-incidence X-ray and normal-incidence extreme ultraviolet reflectivity data is proposed; simulated and experimental data fits are presented.

In situ laser irradiation setup for a Bruker three-circle goniometer
A new design of a setup for in situ laser irradiation of single crystals during an X-ray diffraction experiment is reported.

Transformation cycle between the spherically symmetric correlation function, projected correlation function and differential cross section as implemented in SASfit
The transformation cycle between the spherically symmetric correlation function, projected correlation function and differential cross section [\tilde{\gamma}(r), \tilde{G}(\delta) and I(q)] as implemented in SASfit is described.

On the onset of strain relaxation in the Al0.45Ga0.55As/InxGa1−xAs active region in quantum cascade laser structures
The onset of the strain relaxation process has been studied by examination of the diffuse scattering observed on symmetrical reciprocal-space maps. It is shown that the size and shape of the diffuse scattering are closely related to the density of dislocations.

Spatially resolved texture analysis of Napoleonic War era copper bolts
A spatially resolved texture analysis investigation of Napoleonic War era copper bolts from four identified wrecks, HMS Impregnable (completed 1786), HMS Amethyst (1799), HMS Pomone (1805) and HMS Meander (1840), is presented.

Double crystallographic groups and their representations on the Bilbao Crystallographic Server
A new section of computer tools devoted to the double crystallographic groups has been implemented in the Bilbao Crystallographic Server ( The section includes databases of symmetry operations and irreducible representations of the double point and space groups and programs that compute the compatibility relations, generate relevant information related to the site-symmetry approach and calculate band representations and elementary band representations induced from any Wyckoff position of any double space group.

Calibrating SANS data for instrument geometry and pixel sensitivity effects: access to an extended Q range
A calibration procedure for small-angle neutron scattering (SANS) data is presented, where geometric effects are treated analytically and voxel sensitivities are calibrated with measurements of an arbitrary scatterer. This allows correction of the measured intensities with a single measurement, without the need to measure an isotropic scatterer at all used instrumental settings.

BioXTAS RAW: improvements to a free open-source program for small-angle X-ray scattering data reduction and analysis
BioXTAS RAW is a graphical-user-interface-based free open-source Python program for reduction and analysis of small-angle X-ray solution scattering (SAXS) data, including size-exclusion chromatography coupled SAXS data. The software is designed for biological data and enables creation and plotting of one-dimensional scattering profiles from two-dimensional detector images, standard data operations such as averaging and subtraction and analysis of radius of gyration and molecular weight, and more advanced analyses such as calculation of inverse Fourier transforms.

An indexing algorithm independent of peak position extraction for X-ray powder diffraction patterns
Lp-Search is an X-ray powder diffraction algorithm that is independent of peak position extraction and instead directly uses the observed data. It requires limited input parameters and should be useful for indexing problems where peak intensity extraction is difficult owing to peak overlap.

A capillary specimen aberration for describing X-ray powder diffraction line profiles for convergent, divergent and parallel beam geometries
A description of peak shapes, peak intensities and peak shifts from a capillary specimen has been developed for use in X-ray powder diffraction from a fundamental parameters perspective. The capillary diameter, specimen linear absorption coefficients and focal length of the X-ray beam can be refined in a Rietveld refinement sense.

Effect of the weather conditions during solution preparation on lysozyme crystallization
The weather parameters during crystallization solution preparation, including the ambient temperature, humidity, pressure and particulate matter in the air, can all affect protein crystallization. Among the parameters investigated in this study, humidity showed the strongest effect on lysozyme crystallization. The results suggest that the weather conditions during the preparation of a crystallization experiment should be considered as a potential factor that can influence protein crystallization.

Direction indices for crystal lattices
The incorrect restriction to integer values for direction indices in centred cells and the potential consequences are pointed out and corrected.

Expected values and variances of Bragg peak intensities measured in a nanocrystalline powder diffraction experiment
A rigorous analysis of sampling and intensity statistics for a powder diffraction experiment over a range of nanocrystallite sizes is presented.

Determination of active layer morphology in all-polymer photovoltaic cells
Small-angle scattering is used to reveal the buried nanostructure and to uncover structure–property relationships in all-polymer photovoltaics.

Three-dimensional texture visualization approaches: applications to nickel and titanium alloys
This paper applies three-dimensional visualization techniques to synthetic and experimentally acquired material textures (random, cube and Goss texture components) and illustrates how three-dimensional visualization can be used to gain insight about orientation distribution functions and orientation relations. The intrinsic symmetry of the Euler orientation representations is considered in detail and it is shown that a monoclinic magnetic space group properly describes the symmetry of Euler space.

A simple device for transferring an oriented crystal from an X-ray Laue diffractometer to a cutting machine
A simple transfer device is described that enables cutting of an oriented single crystal.

Nanoparticle size distribution quantification: results of a small-angle X-ray scattering inter-laboratory comparison
An extensive round robin experiment between small-angle X-ray scattering 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.

Form factor of any polyhedron: a general compact formula and its singularities
A compact and general formula for the form factor of any polyhedron is given and its singularities are discussed, together with illustrative examples.