Modelling of diffraction of X-rays in perovskite superlattices

Nowadays, different perovskite structures are widely investigated because they can be potentially used in many branches of industry. If two materials are deposited alternately on a substrate, then a superlattice having some unique properties can be formed. However, X-ray intensity distributions for perovskite superlattices, especially for very thin films, are difficult to be computationally determined, because many different parameters need to be considered to reproduce a superstructure of a sample. The main purpose of this work is to demonstrate how basic intensity distributions can be generated for perovskites, XRD technique and how to improve results using specific numerical methods. The computer application with a user-friendly graphical interface has been developed employing Unity software (with 3D graphics tools) and Oracle Database (through Oracle Cloud Infrastructure). The calculations are based on the kinematical theory of diffraction. The values of some important parameters and the results are stored in the assigned database. It is assumed that epitaxial superlattices can be prepared on substrates using molecular beam epitaxy or pulsed laser deposition methods. The desktop application allows for designing samples of different thicknesses and combinations of monolayers. The results are more realistic if Monte Carlo simulations are done although longer computation time is required. The software developed should be helpful to compare in detail virtual model results with experimental data.