XRDplayground: a Python-based educational tool for interactive learning of powder X-ray diffraction crystallography

Abstract

One of the barriers to learning crystallography through the powder X-ray diffraction (PXRD) technique is the understanding and visualization of the crystal structure and its effects on the diffraction pattern. To enhance learning through visualization, we present XRDplayground, an open-source software developed in Python that can simultaneously simulate the unit cell and its PXRD pattern. It features a graphical user interface where all the structural parameters of the crystal, such as lattice parameters and atomic positions inside the unit cell, are adjustable via sliders. The PXRD pattern is simulated by taking into consideration the X-ray energy and the crystallite size using Scherer's equation. XRDplayground is an educational tool to make PXRD crystallography more engaging and enhance learning and understanding of the concepts rather than mathematical treatment and/or superficial memorization.