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 21 July 2016

A new NCPSS BL19U2 beamline at the SSRF for small-angle X-ray scattering from biological macromolecules in solution

A new biological small-angle X-ray scattering beamline (BioSAXS, BL19U2) is dedicated exclusively to small-angle scattering experiments from biological macromolecules in solution. As part of the important facilities in the National Center for Protein Sciences Shanghai (NCPSS), this BioSAXS beamline is the first in China to serve the rapidly increasing biology communities.

Accepted 21 July 2016

Phase-targeted X-ray diffraction

A method to enhance the X-ray diffraction signal of a specific, targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.

Accepted 21 July 2016

Qu­antitative Characterization of the Microstructure of Heat-Treated Zr-Excel by Neutron Line Profile Analysis

Heat treatments in the (α+β) or β-phase regime and subsequent cooling induce significant microstructural changes in the Zr-Excel (Zr-3.5Sn-0.8Mo-0.8Nb) by generating non diffusional complex martensitic products. In the current study we show how modern whole pattern diffraction Line Profile Analysis (LPA) can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.In the current study we show how modern whole pattern diffraction Line Profile Analysis can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated microstructures.

Accepted 21 July 2016

Asymmetric Band-flipping for Time-of-flight Neutron Diffraction Data

The band-flipping algorithm for structure solution with neutron data has been modified to account for the possible differing size of positive and negative neutron scattering lengths in a sample. Together with the band-modification of low-density elimination it has been implemented in TOPAS and tested with both powder and Laue single crystal time-of-flight neutron diffraction data.

Accepted 19 July 2016

Simultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol di­methyl ethers

A new simultaneous measurement method combining small-angle neutron scattering and Fourier-transform infrared spectroscopy was applied to a study on a syndiotactic polystyrene cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500. It is suggested that the guest molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.

Accepted 15 July 2016

A new insight on cubic-tetragonal-monoclinic phase transitions in ZrO2 : ab initio study and symmetry analysis

THEORETICAL STUDY OF PHASE TRANSITIONS IN ZrO2

Accepted 13 July 2016

An advanced 3D RHEED mapping approach to the diffraction study of Co / MnF2 / CaF2 / Si(001) epitaxial heterostructures

An advanced three dimensional mapping approach to high-energy electron diffraction is discussed in detail and applied to study epitaxially grown magnetically ordered Co / MnF2 / CaF2 / Si(001) heterostructures.

Accepted 11 July 2016

Refinement of Cryo-EM Structures Using Scattering Factors of Charged Atoms


Accepted 10 July 2016

US-SOMO HPLC-SAXS Module: Dealing with Capillary Fouling, and Extraction of Pure Component Patterns from Poorly Resolved SEC-SAXS Data

The US-SOMO HPLC-SAXS module is an advanced tool for the comprehensive analysis of SEC-SAXS data. It includes baseline and band-broadening correction routines, and Gaussian decomposition of overlapping, skewed peaks into pure components.

Accepted 8 July 2016

SPICA—Stereographic Projection for Interactive Crystallographic Analysis


Accepted 6 July 2016

Gas-sensitive biological crystals processed in pressurized oxygen and krypton atmospheres: deciphering gas channels in proteins using a novel `soak-and-freeze' methodology

A novel cryogenic gas pressure cell has been designed for structural studies of enzymes requiring gaseous-substrates. The proof of principle is demonstrated for test crystals. The pressure cell has been designed study of O2-sensitive proteins to reveal pores, channels and reactive-centers, and thus to decipher O2 traffic in proteins.

Accepted 5 July 2016

Guinier peak analysis for visual and automated inspection of small-angle X-ray scattering data

Guinier peak analysis (GPA), derived from the Guinier approximation, transforms the Guinier region of small-angle X-ray scattering data into a characteristic peak that verifies the existence of the Guinier region in the data. Deviation of the Guinier peak position in dimensionless GPA plots can be a useful addition to sample characterization and parameter validation protocols.

Accepted 5 July 2016

Design and performance of a novel neutron powder diffractometer: PEARL at TU Delft

This manuscript describes the novel neutron powder diffractometer PEARL at Delft University of Technology and shows the first experimental results.

Accepted 4 July 2016

A new method of calculating planar density:the position–duplication–number method

A new position–duplication–number method of calculating planar density is proposed. The new method does not require any auxiliary illustration.

Accepted 30 June 2016

Accepted 30 June 2016

Construction of a quartz spherical analyzer: application to high-resolution analysis of the Ni Kα emission spectrum

The construction of an α-quartz spherical analyzer and its application to a high-resolution measurement of the Kα1,2 X-ray emission lines of Ni are presented.

Accepted 29 June 2016

Cation distribution and magnetic structure of M-type BaTiMnFe10O19 examined by synchrotron X-ray and neutron studies

Combinational studies of synchrotron X-rays and neutrons have been performed to determine the site occupancy, valence state and magnetic structure of M-type BaTiMnFe10O19.

Accepted 28 June 2016

A new method for qu­antitative phase analysis using X-ray powder diffraction: direct derivation of weight fractions from observed integrated intensities and chemical compositions of individual phases

A new method for the quantitative phase analysis of multi-component polycrystalline materials using the X-ray powder diffraction technique is proposed. The method can derive weight fractions from single-measurement integrated intensity datasets for individual phases and their chemical compositions. No standard reference material, reference intensity ratio or crystal structural parameter is required.

Accepted 26 June 2016

Lattice strain and tilt mapping in stressed Ge microstructures using X-ray Laue micro-diffraction and rainbow filtering

The lattice tilts and full strain tensor are measured in Ge micro-devices under uniaxial or biaxial stress using standard and rainbow-filtered Laue micro-diffraction. Maps with sub-micrometre resolution of the strain tensor components are in very good agreement with finite element simulations.


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