IUCr activities

Crystal simulation workshop


A workshop on Simulating Crystals as a Teaching Tool and Analyzing Defect Structures will be held during the IUCr Meeting in Glasgow, Aug. 11, 1998, under the auspices of the German Crystallographic Assn.

Simulating crystals in a computer is an efficient tool to teach crystallography and diffraction physics. Clusters of atoms and crystal structures, free from constraints imposed by real materials can be used to explain and explore different features of diffraction. Students can modify structures and study the impact of modifications on the diffraction pattern. The analysis of simulated crystal illuminates geometric aspects of crystal structures.

Simulation of structures containing defects is a useful tool for the interpretation of diffuse scattering. Simulations allow fast and flexible realizations of complex defect models. The corresponding Fourier transform is readily calculated and can be compared to the observed data. New algorithms allow a quantitative analysis of diffuse scattering.

Participants will learn how to use the DISCUS program and create crystal structures and their corresponding Fourier- transforms for many applications that have proven highly efficient in our teaching experience.

The participants will be shown techniques related to crystal defects, analysis of diffraction patterns with Monte Carlo, and Reverse Monte Carlo methods. For more information, visit the website at http://www.uni-wuerzburg.de/mineralogie/crystal/workshop.html.