Simulation of X-ray diffraction profiles of test samples for academic applications

Abstract

The present work aims to give the reader a series of tools and instructions on the creation of simulated X-ray diffraction profiles for polycrystalline samples, using X-ray diffraction profiles previously published by open access databases. Initially, the search for the diffraction profiles of the crystalline phases must be carried out, which will integrate the simulated X-ray diffraction profile. Then, the operating mode is established to carry out the combination of 2 or more X-ray diffraction profiles, to generate a diffraction profile that contains the information 2 or more crystalline phases present, in proportions established by the user. Finally, this diffraction profile is tested using free access software for the analysis of crystalline phases present in X-ray diffraction profiles. The objective of this work is to provide didactic tools to teachers of analytical chemistry courses with emphasis on X-ray diffraction.