Lead Chief Investigator

Thomas R Welberry Physical and Theoretical Chemistry, RSC, Australian National University

Project Title

Computation of X-Ray Diffraction Patterns for 3D Model Systems

Brief Description for General Publications

The aim of our project is modelling the disorder that occurs in crystals of some organic molecules, inorganic materials and mineral systems, which we observe in our diffuse X-ray diffraction experiments. We address the question: can we, by using a detailed potential model of the systems under investigation, describe the short-range order properties of the materials sufficiently well that we may obtain computed diffuse diffraction patterns which are in substantive agreement with observed X-ray diffraction patterns? The process is an iterative one involving several stages of computation.