Preview: Forthcoming article in Journal of Applied Crystallography
Forthcoming article in Journal of Applied Crystallography
Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer
CrystalCMP: Easy-to-use tool for a fast comparison of the molecular packing
We introduce a new approach for a fast comparison of molecular packing and for identifying identical crystal structure motifs, which we tested on some real examples. The packing similarity is calculated from a simple formula including distances of molecular centres and relative orientations of molecular moieties inside the finite molecular cluster.
Crystallography of the Mg2Y precipitates in a damping Mg-Cu-Mn-Zn-Y alloy
The novel orientation relationship, the crystallographic morphology and the defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg-Cu-Mn-Zn-Y damping alloy has been reported in the present work.These results will shed light on the formation of the moveable dislocations and its association with the damping properties, which is critical in microstructure design of damping Mg alloys.
Lattice dynamics and elasticity of SrCO3
A full description of the lattice dynamics and elasticity of SrCO3 is reported, based on a combination of first principles calculations and experimental measurements.
Robust background modelling in DIALS
The application of a robust generalized linear model framework for the modelling of reflection backgrounds in X-ray diffraction images is described.
A multi-slice simulation algorithm for grazing-incidence small-angle X-ray scattering
This paper presents an accurate numerical algorithm for simulating grazing-incidence small-angle X-ray scattering patterns of nanostructures using the multi-slice distorted-wave Born approximation. The method overcomes the typical challenge of requiring the users to manually specify a way to approximate their samples by utilizing properties of Fourier transforms to automate the computation.