Why bother with an experiment ?

Simulating crystals as a teaching tool and to analyze defect structures.

Workshop

under the auspices of the

German Crystallographic Association

when:

during the IUCR Meeting Glasgow

Aug. 11, 1998; 10 am through 5 pm

where ?

Computing Science Cluster at Glasgow University

Registration:

Please fill out this registration information

Abstract

Simulating crystals in the computer is a very efficient tool to teach crystallography and diffraction physics. Simulations allow the teacher and the students to generate any cluster of atoms or any crystal structure, free from actual constains imposed by real materials. These structures can be used to explain and to explore all the different features of diffraction. 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.

We will demonstrate on-line the use of the successful DISCUS program as a teaching tools. 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.

For further information contact:
Reinhard Neder or Thomas Proffen
References:
Proffen, Th. & Neder, R.B. (1997) DISCUS: a program for diffuse scattering and defect-structure simulation. J.Appl.Cryst. 30, 171-175.
Neder, R.B. & Proffen, Th. (1996) Teaching Diffraction with the Aid of Computer Simulations. J.Appl.Cryst. 29, 727-735

Last modified: Fri Dec 18 12:30:14 MET 1998