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 16 October 2017

CarbonXS GUI – A Graphical Front-end for CarbonXS

CarbonXS GUI is a graphical user interface to CarbonXS. It is used to fit the X-ray diffraction pattern of disordered and graphitized carbon materials to extract structural parameters such as coherence sizes and strain.

Accepted 6 October 2017

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.

Accepted 6 October 2017

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)."

Accepted 6 October 2017

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.

Accepted 5 October 2017

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.

Accepted 4 October 2017

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.

Accepted 29 September 2017

Modeling the polarized X-ray scattering from periodic nanostructures with molecular anisotropy

A modeling framework to relate the molecular orientation of nanostructures to polarized resonant soft X-ray scattering measurements using the Born approximation and a full tensor treatment is described.

Accepted 27 September 2017

ECCI, EBSD and EPSC characterization of rhombohedral twinning in polycrystalline α-alumina deformed in the D-DIA apparatus

This study presents rhombohedral twin characterization in plastically deformed alumina at high-pressure and -temperature conditions using electron channeling contrast imaging (ECCI) in a field emission scanning electron microscope, electron backscatter diffraction (EBSD) and elastic plastic self-consistent (EPSC) numerical modeling on synchrotron X-ray diffraction data.

Accepted 27 September 2017

Variant selection in surface martensite

Variant selection is reported in martensite formed on the surface of an Fe–30% Ni sample. Predictive models of the phenomenon based on different crystallographic descriptions of the transformation are proposed and compared.

Accepted 25 September 2017

The electrostatic potential of dynamic charge densities

The electrostatic potential (ESP) is computed for dynamic charge densities corresponding to multipole models and maximum-entropy densities. Convergence of the reciprocal-space summation is guaranteed by the Gaussian form of the Debye–Waller factor. Applications to serine demonstrate only a weak temperature dependence of the ESP on molecular surfaces relevant to intermolecular interactions.

Accepted 22 September 2017

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.

Accepted 19 September 2017

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.

Accepted 14 September 2017

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.

Accepted 12 September 2017

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.

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