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 27 April 2016

Modeling truncated intensities of faint reflections in MicroED images

A procedure is presented to model the truncated low pixel counts in micro-electron diffraction (MicroED) images. The correction could extend to any conventional macromolecular X-ray crystallography or X-ray free-electron laser (XFEL) measurements.

Accepted 27 April 2016

Modelling of cation displacements in SrTiO3 by means of multi-energy anomalous x-ray diffuse scattering

The x-ray diffuse scattering pattern of SrTiO3 has been measured and simulated. It has been shown that the structural model based on displacements of Sr2+ and Ti4+ cations is ambiguous whereas the multi-energy anomalous diffuse scattering yields unambiguous solution.

Accepted 26 April 2016

Martensite Adaption through Epitaxial Nano Transition Layers in TiNiCu Shape Memory Alloys

The crystallographic origin of ultralow superelastic fatigue in NiTi-based shape memory alloys is explored: Ti-rich precipitates are coupled to austenite and martensite and serve as epitaxial seeds during the repeated phase transformations.

Accepted 25 April 2016

On the release of cppxfel for processing X-ray free-electron laser images

Here cppxfel, a software package for integration and post-refinement of serial femtosecond crystallography data, is released.

Accepted 24 April 2016

SUNBIM: a package for X-ray imaging of nano and biomaterials using SAXS, WAXS, GISAXS and GIWAXS techniques


Accepted 20 April 2016

Compression deformation behavior of Zicaloy-4 alloy changing with the activated twinning type at ambient temperature: Experiment and modelling

The plastic deformation modes and the stress/strain partitioning between parent and child grains decided by different types of twinning are discussed. Insight into the understanding of the roles of deformation twinning on the plastic deformation behavior of Zr-4 alloy is provided.

Accepted 19 April 2016

IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images

An integration optimization, triage and analysis tool (IOTA) is presented, which uses a grid-search approach to maximize the success of indexing and integrating serial XFEL diffraction images. IOTA also includes several useful tools for on-site diffraction data processing.

Accepted 14 April 2016

Room-temperature macromolecular crystallography using a micro-patterned silicon chip with minimal background scattering

- A micro-patterned sample holder of single crystalline silicon loaded with multiple protein crystals which are exposed to a humidified gas stream allows high quality room temperature data collection.

Accepted 13 April 2016

Fast 2D grid and transmission X-ray microscopy scanning methods for visualizing and characterizing protein crystals

Incorporation of fast continuous grid scan with both still and oscillation images into Swiss Light Source macromolecular crystallography beamlines and its application in visualization of protein crystals with scanning transmission X-ray microscopy.

Accepted 12 April 2016

NIMS:A database on Nucleobase compounds and their Interactions in Macromolecular Structures

An online database on the interactions of nucleobase compounds in macromolecular structures.

Accepted 7 April 2016

RAPID AUTOMATED SUPERPOSITION OF SHAPES AND MACROMOLECULAR MODELS USING SPHERICAL HARMONICS

A method utilizing a spherical harmonics representation of the scattering amplitudes for a rapid superposition of three-dimensional models is developed.

Accepted 4 April 2016

Ultra small-angle neutron scattering with azimuthal asymmetry

A method is given for converting slit-smeared azimuthally asymmetric data taken on a double crystal diffractometer for concatenation with the usual pinhole geometry SANS data.

Accepted 1 April 2016

Disc-shaped nanocrystal model for simulating the diffraction peak profile from a one-dimensional superlattice and its application to Pt/AlN superlattice films

Based on the film structure of a Pt/AlN multilayered film which exhibits a superlattice peak after annealing, a disc-shaped nanocrystal model is proposed for simulating the diffraction profile from a one-dimensional superlattice, and the effects of the in-plane crystal size and the orientation distribution on the profile are discussed.

Accepted 29 March 2016

Film thermal stability correlation with seeding modes in the growth of YBCO crystals

Buried-seeding is developed to strengthen the film thermal stability, leading to a remarkable enhancement of endurable maximum processing temperature of over 303 K in low supersaturation. Furthermore, the buried-seeding mode was successfully applied in growing single crystals effectively for other REBCO (RE = Nd, Sm, Gd) oxides (possessing a higher peritectic temperature than YBCO).

Accepted 29 March 2016

Diffuse X-ray scattering from 180° ferroelectric stripe domains: polarization-induced strain, period disorder and wall roughness

The nanostructure of 180° ferroelectric stripe domains is analysed by diffuse X-ray scattering. The domain period, period disorder, polarization-induced strain and wall roughness are quantitatively determined.

Accepted 27 March 2016

Neutron diffraction study of (KxNa1−x)NbO3-based ceramics from low to high temperatures

A low- to high-temperature neutron diffraction study of some (KxNa1−x)NbO3-based ceramics has been carried out. The structure of these ceramic compositions has been determined using Rietveld refinement.

Accepted 25 March 2016

Qu­antifying radiation damage in biomolecular small-angle X-ray scattering

A method for analyzing radiation damage experiments in biological small-angle X-ray scattering is presented. This method allows direct comparison between results obtained at different beamlines and by different experimenters.

Accepted 23 March 2016

A monoclinic to tetragonal crossover in (Na0.5Bi0.5TiO3)(1−x)(BaZrO3)x ceramic: a lead-free ferroelectric material


Accepted 23 March 2016

Estimation of the density distribution from small-angle scattering data

The density distribution is estimated from small-angle scattering data from symmetrical objects without using the distance distribution function as an explicit intermediate.

Accepted 16 March 2016

Double Bragg scattering observed in small-angle X-ray scattering from highly oriented pyrolytic graphite (HOPG)

Two-dimensional small-angle X-ray scattering (SAXS) measurements were performed on highly oriented pyrolytic graphite (HOPG). The observed radial streak patterns are discussed in the context of double Bragg scattering.


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