A spherical harmonics method for processing anisotropic X-ray atomic pair distribution functions

Abstract: A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the application of external stimuli, such as electric field and stress, is in urgent need. A well-established technique for local structure studies is PDF analysis, but the extraction of the X-ray PDF data is usually based on angular integrations of isotropic X-ray structure functions, which is no longer valid for the anisotropic responses of the materials under orientation-dependent stimuli. Therefore, we have developed an advanced spherical harmonics method to transform two-dimensional X-ray diffraction patterns into anisotropic PDF data, based on three-dimensional diffraction geometry and Fourier transform. The electrical-field-induced local structural change in the PbZr0.54Ti0.46O3 ceramics is then presented to demonstrate the method's effectiveness.