Abstract by Jake Hughes
Physics and Astronomy
A new approach to traditional PDF symmetry mode calculations
The properties of materials are strongly dependent on the crystal structure of the material. The atomic pair distribution function (PDF) method is a powerful method for investigating the structure of materials on length scales of several unit cells. Determining the positions of atoms within the unit cell is crucial to gaining an understanding of the overall structure of the material, but traditional methods of refining a model against experimental data to determine atomic positions can be time intensive and possibly unreliable. We have taken a new approach to traditional PDF symmetry mode calculations using ISODISTORT-generated symmetry data and experimental data to identify the symmetry modes that are active in each structure. This approach may lead to more effective modeling of experimental data and more accurate determinations of crystal structure.