Total scattering analysis with DISCUS

Organizers: Reinhard B. Neder (Friedrich-Alexander Universität Erlangen-Nürnberg, Germany),
                          Thomas E. Proffen (ORNL – Oak Ridge National Laboratory, USA)
Date: 13th to 17th August 2019 (5 days)
Time: 9 a.m. – 6 p.m.


The workshop will give you an overview of total scattering techniques and data analysis procedures. We will describe single crystal diffuse scattering as well as powder scattering respectively the Pair Distribution Function (PDF) technique.

The data analysis will be described using the DISCUS suite. This program suite allows to simulate structure models of perfect crystals, disordered crystals as well as nanocrystals. The program suite encompasses a wide set of tools to modify a perfect crystal structure in order to introduce defects like stacking faults, chemical short range order, strain fields, clusters or domains etc. A particular strength is the simulation of finite nanoparticles that can be decorated on the surface by stabilizing molecules. Based on such structural models the program can calculate and refine the structural models against single crystal and powder diffraction pattern or the PDF.