Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern

A prototype application, pyDataRecognition, is described and tested. It has the goal that, given a measured powder diffraction pattern, it will return a list of publications from the IUCr Journals database that might be related based on the similarity to powder diffraction data deposited for those publications. This explores the possibility of a machine-readable literature where, for example, relevant studies may be found automatically through data similarity matches of online databases.

A finite difference scheme for integrating the Takagi–Taupin equations on an arbitrary orthogonal grid

A finite difference scheme for integrating the Takagi–Taupin equations inside a slab-shaped crystal is demonstrated and tested.

The decagonal AlCuRh quasicrystal modelled with five atomic surfaces – high-temperature X-ray diffraction data analysis

The anomalous thermal dependence of lattice constants is linked to the occupancy of the new fifth atomic surface. The emergence of the extra atomic surface and its impact on the structure is treated with the distribution moments analysis.

Semi-analytic theory of multiphonon effects on the static structure factors of warm solids

Analysis of density fluctuations in condensed matter through the structure factors is a fundamental issue in statistical mechanics relevant to a characterization of disorder and uniformity. A new semi-analytic formula is proposed for the static structure factor of solids at finite temperatures by taking into account multiphonon diffuse scattering up to infinite order. The formula is applicable to the entire wavenumber range and computationally more efficient than other theoretical models.

Origin of irregular X-ray mirage fringes from a bent, thin crystal

Irregular X-ray mirage interference fringes observed in Si220 X-ray reflection topography from a weakly bent, thin crystal are analysed using the dynamical theory of diffraction. The origin is the interference between two or more mirage diffracted beams and one reflected beam from the back surface.

Crystallographic phase retrieval method for liquid crystal bicontinuous phases: indicator-based method

An indicator-based crystallographic phase retrieval method has been developed for diffraction data of bicontinuous cubic phases of lyotropic liquid crystals. The electron densities with the minimum indicators are close to the true electron density.

Pure discrete spectrum and regular model sets on some non-unimodular substitution tilings

The equivalence between pure discrete spectrum and regular model sets on some non-unimodular substitution tilings is established. This will help to provide useful information about the cut-and-project scheme used in the description of quasiperiodic structures.

Local groups in Delone sets in the Euclidean space

A number of theorems and hypotheses regarding local groups in arbitrary Delone sets on the plane and in 3D space are considered. Some of the statements generalize a classical theorem on the impossibility of fivefold symmetry in a lattice.

A simple formula for determining nanoparticle size distribution by combining small-angle X-ray scattering and diffraction results

The deduction of a simple method for determining the most probable size and the size dispersion in powder samples based on scattering (SAXS) and diffraction (XRD) size results is presented. Analytical formulas for log-normal distribution probability functions are given.

Call for nominations for the Ewald Prize

Call for nominations for the W. H. & W. L. Bragg Prize