DifFault: Simulation of diffraction patterns of faulted crystals

Abstract

We have developed a software library called DifFault to generate X-ray diffraction (XRD) patterns of cubic structures. The simulation of the XRD peak profiles in the patterns is based on physical principles and accounts for the effects of crystallite size, dislocations, and planar faults. The program is able to calculate XRD spectra for any user-defined combination of the microstructural parameters. The presented software library can be integrated easily into modern and efficient numerical libraries such as SciPy and PyTorch. Therefore, the program can be used either in XRD pattern-fitting methods or in the creation of training sets of XRD spectra for machine learning-based prediction of the parameters of the microstructure.

Keywords

• X-ray diffraction
• Peak profile
• Microstructure
• Crystallite size
• Lattice defects
• Python