Resumo

AMAYA VESGA, Álvaro Andrés; GOMEZ TARAZONA, Raúl Armando  e  MENDOZA CASTELLANOS, Yeisson Ricardo. Simulation of X-ray diffraction profiles of test samples for academic applications. Educ. quím [online]. 2023, vol.34, n.1, pp.3-10.  Epub 26-Maio-2023. ISSN 0187-893X.  https://doi.org/10.22201/fq.18708404e.2023.1.82239.

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.

Palavras-chave : X Ray diffraction; X-Ray diffraction pattern; Crystalline phases.