Seminar - Advancing electron crystallography through simulation of 3D electron diffraction data

Paul-Klar
Speaker: Dr. Paul Klar - Materials, Mineralogy, Electron Crystallography - Faculty of Geosciences - University of Bremen

Abstract

While 3D electron diffraction (3D ED) routinely enables structure determination, refinements often suffer from persistent intensity discrepancies. Simulations provide a unique route to isolate how experimental and structural parameters non-linearly influence diffracted intensities. Systematically varying these parameters yields valuable insights into their physical effects and helps identify optimal approaches for data analysis.

This seminar provides an overview of 3D electron diffraction and uses simulated data to demonstrate the impact of multiple scattering on structure solution, kinematical refinement, and dynamical refinement.