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 5 December 2016

MPI tray—a versatile crystallization plate for membrane proteins

A new crystallization plate (the MPI tray) was developed for UV and visible imaging with membrane protein samples. Optimization of the surface properties fundamentally enhanced the usability of the plate also in the presence of detergents. Here we report the design of a new crystallization plate, termed the MPI tray, which is optimized for UV and visible imaging with membrane protein samples. Following basic considerations regarding geometry and material, the surface properties of the plate were subjected to extensive analysis and modification in order to improve the performance in a robotic environment. An electrostatic surface potential was identified as the major problem affecting automated setup of experiments, and we found that treatment of the crystallization plate with ethanol is effective in removing this potential.

Accepted 3 December 2016

Roughness replication in neutron supermirrors

Long range interface roughness correlation in Ni-Ti neutron supermirrors is found to manifest in plateaus and peaks in the diffuse neutron scatter. The features are of resonant character and are strongly dependent on the type of the supermirror structure (slowly increasing or decreasing bilayer thickness). DWBA calculations yield the statistical parameters of the interface roughness correlations.

Accepted 23 November 2016

How many waters are detected in X-ray protein crystal structures?

The variability in the number of water molecules localized in protein crystallography depends not only on the crystallographic resolution, but also on other parameters. A multiple Poisson regression allows its estimation.

Accepted 21 November 2016

SUePDF: a program to obtain qu­antitative pair distribution function from electron diffraction data

SUePDF is a software to convert electron diffraction data to quantitative pair distribution functions.

Accepted 19 November 2016

Introduction to Scanning Tunneling Microscopy. Second Edition

Accepted 17 November 2016

WinPSSP: A revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

WinPSSP is a computer program running in the Windows OS based on the code of PSSP (Pagola & Stephens, 2010) applying direct-space methods to solve the crystal structures of small-molecule organic materials from X-ray powder diffraction data.

Accepted 16 November 2016

CADEM - CAlculate X-ray Diffraction of Epitaxial Multilayers

Accepted 15 November 2016

Evolution of the pore structure during the early stages of the alkali-activation reaction: An in situ small-angle neutron scattering investigation

Accepted 12 November 2016

Neutron total scattering of crystalline materials in the gigapascal regime

The combination of high-pressure neutron diffraction and total scattering of crystalline materials presents several unique challenges to established data collection and analysis methods. This paper presents a simple reproducible method for the acquisition of high-quality neutron total scattering data from crystalline materials at high pressure.

Accepted 12 November 2016

Radiation attenuation by single-crystal diamond windows

This work describes a semi-empirical attenuation correction that has been developed for neutron time-of-flight measurements with diamond-anvil cells.

Accepted 9 November 2016

Reliability of Multigrain Indexing for Orthorhombic Polycrystals above 1 Mbar: Application to MgSiO3-post-perovskite

Experiments and simulations are used to evaluate the applicability of multigrain crystallography for high pressure diamond anvil cell experiments. The method allows retrieving a large portion of the illuminated sample grains with an average theoretical resolution in grain orientation of 0.02° and a spatial resolution that requires further improvements.

Accepted 8 November 2016

Phase equilibria in the ternary reciprocal system Li, Ba // BO2, F and growth of bulk β-BaB2O4 crystals

On the basis of studies using a combination of differential thermal analysis, visual polythermal analysis and solid state synthesis, a detailed investigation into phase formation in the ternary reciprocal system Li, Ba // BO2, F has been carried out and its importance in growing barium borate crystals has been shown. The liquidus of the system is composed of primary crystallization fields of six compounds – BaB2O4, BaF2, LiBaF3, LiF, LiBO2 and LiBa2B5O10 – separated by co-crystallization curves and four nonvariant points.

Accepted 7 November 2016

Neutron diffraction of Cu–Zn–Sn ternary alloys: non-invasive assessment of the compositions of historical bronze/brass copper ternary alloys

Powerful methodology such as time-of-flight neutron diffraction is applied in order to determine the chemical compositions of as-cast and annealed ternary alloys (Cu–Zn–Sn), produced in controlled workshop conditions.

Accepted 5 November 2016

Modelling of glass-like carbon structure and its experimental verification by neutron and X-ray diffraction

This paper reports the characterization of the atomic structure of a series of glass-like C atoms by wide-angle neutron and X-ray scattering and molecular dynamics simulations.

Accepted 1 November 2016

Approximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil

Absorption measurements made using an ultra-thin (0.98/0.67 µm) Ti–Ni foil were used to fit Ni mass absorption coefficients just beyond the Ni K edge, with uncertainties of ±1%. A comprehensive list of mass absorption coefficients was compiled in the near-edge region, providing a significant improvement over existing coefficients present in the NIST XCOM and FFAST databases.

Accepted 31 October 2016

Crystallometric and projective properties of Kikuchi diffraction patterns

Accepted 28 October 2016

Qu­antitative X-ray pair distribution function analysis of nanocrystalline calcium silicate hydrates: a contribution to the understanding of cement chemistry

Quantitative analysis of the X-ray pair distribution function collected on calcium silicate hydrates having Ca/Si ratios ranging between 0.57 and 1.47 was applied. With increasing Ca/Si ratio, Si bridging tetrahedra are omitted and Ca(OH)2 is detected at the highest ratios.

Accepted 23 September 2016

Faceted growth of ({\bf {\overline 1}103})-oriented GaN domains on an SiO2-patterned m-plane sapphire substrate using polarity inversion

Energetically less favourable [{\overline 1}103]-oriented GaN faceted domains on an SiO2-patterned m-plane sapphire substrate are grown for the first time utilizing spontaneous polarity inversion.

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