Conveners
Advanced Structure Analysis II
- Karen Friese (Jülich Centre for Neutron Science, Research Centre Jülich)
This presentation will show the results of structural characterizations of MOFs using the X-ray single-crystal and powder diffraction methods.
A systematic case study of the molecular signatures that can be observed in the 3D-Δ-PDF is presented. We will highlight the reason behind broad regions of negative 3D-Δ-PDF density and explain why situations arise in which intramolecular Patterson vector are not observed in the 3D-Δ-PDF. In combination with current advances in initial data processing we will lay out the basis for a systematic...
Here, we propose a theoretical framework and an algorithm for the recognition of ferroelastic domains using high-resolution X-ray diffraction / reciprocal space mapping. We adapt the existing geometrical theory of twinned ferroelastic crystals for the analysis of X-ray diffraction patterns.
We show that thermal diffuse scattering is sensitive to correlated disorder. We utilise the family of disordered rocksalts KBr$_{1−x}$Cl$_x$ as our model system and analyse the experimentally observed single-crystal X-ray diffuse scattering. Using supercell lattice dynamical calculations we explicitly account for the changes to the dynamics of a system due to correlated disorder.
