Dshaper – a program for handling missing low-Q data during pair distribution function analysis of nanostructured systems

Abstract

In this work we discuss the potential problems and currently available solutions in modeling powder-diffraction based pair-distribution function (PDF) data from systems where morphological feature information content includes distances in the nanometer length scale, such as finite nanoparticles, nanoporous networks, and nanoscale precipitates in bulk materials. The implications of an experimental finite minimum Q-value are addressed by simulation, which also demonstrates the advantages of combining PDF data with small angle scattering data (SAS). We introduce a simple Fortran90 code, Dshaper, which may be incorporated into PDF data fitting routines in order to approximate the so-called “shape-function” for any atomistic model.