The students can modify one particular aspect of a structure and study its impact on the diffraction pattern, which will in most cases not be possible with a real crystal. The analysis of the simulated crystal allows teaching of all geometrical aspects of crystal structures. Computer simulation of crystal strcutures containing defects is becomming a very feasable tool for the interpretation of diffuse scattering. These simulations allow fast and very flexible realisations of even 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 the diffuse scattering.
Participants will learn how to use the program and how to create crystal structures and their corresponding Fourier- transforms for many applications that have proven higly efficient in our teaching experience . In the second part the participants will become familiar with techniques related to crystal defects. This will range from the creation of small local defects to extended defects and to the analysis of diffraction patterns with Monte Carlo and Reverse Monte Carlo methods. Teaching Diffraction with the Aid of Computer Simulations.