Work

DifFault: Simulation of diffraction patterns of faulted crystals

Year: 2024

Type: software-paper

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.

Source: SoftwareX

DOI: 10.1016/j.softx.2024.101860

Authors: Bálint Kaszás, Péter Nagy, Jenő Gubicza

Institutions: ETH Zurich, Institute of Mechanical Systems, Eötvös Loránd University

Language: English

Topic: X-ray Diffraction in Crystallography

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $970

Funders: Mesterséges Intelligencia Nemzeti Laboratórium, European Commission

OpenAlex ID: W4402370827

Cites: 30

Cited by:

Related to: 10