Dr. Alberto Leonardi
Prof. Thorsten Pöschel
Institute for Multiscale Simulation
Materials development relies on characterization at the atomic scale. Scattering from powder samples is particularly useful because it can provide accurate statistical information over a sample of billions of crystals. Analysis of data from X-ray and neutron scattering requires modeling of experimental powder diffractograms and pair distribution functions. Such calculations must achieve high accuracy to capture small features of materials structure. Different mathematical formulations have been introduced. Over the last decade, the Debye scattering equation (DSE) gained particular interest because it accounts for a fully atomistic materials description. However, the application of the DSE is currently limited because the complexity of its solution increases quadratically with the number of atoms N. Whereas available codes solve the DSE for one atomistic model in a reasonable time, the analysis of experimental data requires the solution of the DSE for thousands of models. A portable and efficient software application is required to assist materials research with powder scattering data.