Non-harmonic refinement of crystal structures

In the scientific field of structure determination based on X-ray or neutron diffraction the refinement of atomic positions using a non harmonic approach is a method to examine systems showing high dynamic or static disorder. Disorder is a major aspect in the field of solid state ionics and is directly connected to ion dynamics and transport phenomena in solid electrolytes. Based on the potential of this method, like the calculation of joint probability density functions (jpdf) and one particle potentials (opp), we try to get a better insight in the structural features of materials and their physical properties. Directly connected to this method is the 3D - visualisation and analysis of the jpdf data using modern visualization programs.