The three-dimensional pair distribution function analysis of disordered single crystals: basic concepts

Theory and principles of the three-dimensional pair distribution function analysis of disordered single crystals are introduced. The mathematical framework is presented and the appearance of pair distribution function patterns is discussed on the examples of some basic disorder models. It is further demonstrated how pair distribution function maps are affected by typical experimental problems. Approaches for a better understanding of such effects and strategies for a proper handling of artifacts in diffuse scattering experiments are proposed.