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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


Characteristic diffuse scattering from distinct line roughnesses
The impact of the edge roughness from laterally periodic nanostructures in the scattering pattern is investigated. The applicability of existing analytical approaches for the description of real samples is discussed.

Protein crystals ablated from aqueous solution at high velocity retain their diffractive properties: Applications in high-speed serial crystallography
A proof of principle study demonstrating that protein crystals ablated by a picosecond infrared laser (PIRL) retain their diffractive properties. The crystals were ejected at high velocity from an aqueous solution, collected and then used for structure determination by serial synchrotron crystallography (SSX)."

A combined characterisation of clusters in naturally aged Al-Cu-(Li, Mg) alloys using small-angle neutron and X-ray scattering and atom probe tomography
Characterisation of compositional fluctuations arising from Cu rich solute clusters in Al-Cu alloys with additions of Li and Mg by combined small angle neutron and X-ray scattering.

Implications of X-ray thermal diffuse scattering in integrated Bragg intensities of silicon and cubic boron nitride
We calculate and quantify the thermal diffuse scattering (TDS) contribution to the integrated Bragg intensities, and investigate the implications of uncorrected TDS for crystallographic models.

Remarkable effect of phenol red dye on monocrystal growth, crystalline perfection, optical and dielectric properties of Zinc (tris­) thio­urea sulphate (ZTS): a systematic study
Herein we report the remarkable effect of phenol red dye on key structural, crystalline perfection, optical, photo luminescence and dielectric properties of Zinc(tris­) thio­urea sulphate single crystal.

Generalized skew-symmetric interfacial probability distribution in reflectivity and small-angle scattering analysis
Generalized skew-symmetric interfacial probability density functions are used to model arbitrary interfacial density profiles for the analysis of reflectivity and small-angle scattering.

Whole-nanoparticle atomistic modeling of the schwertmannite structure from total scattering data
A single-particle structural model of schwertmannite is proposed from a combined multi-technique approach, using a novel reverse Monte Carlo/Debye scattering equation parallel code.

NanoPDF64: software package for theoretical calculation and quantitative real-space analysis of powder diffraction data of nanocrystals
NanoPDF64 is a software package for analysis of pair distribution functions of nanocrystals. It is also capable of calculating theoretical powder diffraction patterns and pair distribution functions for atomistic models of nanocrystals.

Advancing reverse Monte Carlo structure refinements to the nanoscale
The computing speed of reverse Monte Carlo structure refinements has been improved by up to two orders of magnitude, which significantly expands the capabilities of this method.

Melting and freezing temperatures of confined Bi nanoparticles over a wide size range
The size dependences of the melting and crystallization temperatures of spherical Bi nanoparticles embedded in glass were determined using combined small- and wide-angle X-ray scattering measurements for nanoparticle radii ranging from 1 to 11 nm. The results provide additional and stronger evidence supporting previous conclusions showing that, below the melting temperature, Bi nanocrystals with radii larger than 1.8 nm consist of a crystalline core surrounded by a disordered shell.

Phase retrieval of coherent diffractive images with global optimization algorithms
Phase-retrieval algorithms combined with global optimization techniques have been shown to be robust and reliable, and outperformed phase-retrieval algorithms used in coherent diffractive imaging.

Improved orientation sampling for indexing diffraction patterns of polycrystalline materials
A method for generating high-quality discretizations of SO(3) is described and compared with existing methods.

A valence-selective X-ray fluorescence holography study of an yttrium oxide thin film
The first direct valence-selective structure determination by X-ray fluorescence holography is presented. This method uses the fluorescence intensity variation of specific elements close to the K absorption edge. Thereby, the different crystal structures in a mixed Y2+/Y3+ thin film of yttrium oxide are distinguished.