Effects of Bragg peak profiles and nanoparticle sizes on the real-space pair distribution function

Abstract

A study of the effects of Bragg peak profiles and nanoparticle size broadening on the real-space pair distribution function (PDF) is presented, using `synthetic' powder diffraction data. Bragg peak profiles from both asymmetric time-of-flight (TOF) spallation neutron data and symmetric synchrotron X-ray data are considered. Due to their asymmetric peak profiles, the TOF data cause artificial shifts of the PDF peak positions towards higher pair distances. Coupled with this effect is a broadening of the PDF peak widths due to a Q -dependent spectrometer resolution, making reliable refinement of thermal parameters difficult. These effects become more pronounced as the Q resolution becomes worse. By contrast, the symmetric X-ray powder diffraction data do not cause a systematic shift of the PDF peak positions, and the broadening of the PDF peak widths has a relatively minor effect on the extraction of the thermal parameters. Finally, nanoparticle size broadening of the asymmetric neutron TOF powder diffraction data causes a shift of the PDF peak positions towards lower r values and smears the PDF intensities from one atomic shell to another.