Course Description

The course is intended for beginners as well as advanced users of powder diffraction methods in materials, geo, physical, chemical and pharmaceutical sciences. There are no special requirements for this course but one should be familiar with principles of X-ray diffraction and crystallography. The course will provide an overview of the state of the art methods for structure determination and refinement from powder data. After the lectures, all participants will have the opportunity to practice on PC's. Examples at different levels of complexity will be provided. You are also welcome to bring your own datasets (ASCII Format:
2theta, intensity, sigma(intensity) ) on a 3.5´´ disk.
 

The lectures and exercises include:

• Data reduction (including data from high pressure, high/low temperature experiments)
• Peak fitting and intensity extraction (LeBail- and Pawley methods)
• Traditional structure determination methods for powders (Direct methods, Patterson search method)
• Methods for structure determination in real space (Monte-Carlo and simulated annealing)
• Combination of structure refinement and energy minimization
• The Rietveld method (including the use of soft constraints and rigid bodies)
• Fourier analysis versus maximum entropy

A PDF Version of the workshop Book is now available