SUePDF: a program to obtain quantitative pair distribution function from electron diffraction data

TL;DR

SUePDF is a MATLAB-based software tool that enables quantitative analysis of pair distribution functions from electron diffraction data, aiding structural studies of amorphous materials and nanoparticles.

Contribution

It introduces a novel background modeling method and normalization procedures for accurate PDF extraction from electron diffraction data.

Findings

Effective background treatment improves PDF accuracy.

Normalization enhances comparability across samples.

Software is freely available for academic research.

Abstract

SUePDF is a graphic-user-interface program written in MATLAB to achieve quantitative pair distribution functions (PDF) from electron diffraction data. The program facilitates the structural studies of amorphous materials and small nanoparticles based on electron diffraction data from transmission electron microscopes (TEMs). It is based on the physics of electron scattering as well as the total scattering methodology. A method of background modelling is introduced to treat the intensity tail of the direct beam, inelastic scattering and incoherent multiple scattering. Kinematical electron scattering intensity is scaled using the electron scattering factors. The PDFs obtained after Fourier transforms are normalized with respect to number density, nanoparticle form factor, and the non-negativity of probability density. SUePDF is distributed as free software for academic users.