PDFgetN3: atomic pair distribution functions from neutron powder diffraction data using ad hoc corrections

Abstract

PDFgetN3, a new software tool for the extraction of pair distribution functions (PDFs) from neutron powder diffraction intensity data, is described. Its use is demonstrated with constant-wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. The quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron X-ray scattering.