PyFaults: a Python tool for stacking fault screening

PyFaults is an open‐source Python library designed to model stacking fault disorder in crystalline materials and qualitatively assess the characteristic selective broadening effects in powder X‐ray diffraction (PXRD). Here, the main capabilities of PyFaults are presented, including unit cell and sup...

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Bibliographic Details
Published in:Journal of applied crystallography 2024-12, Vol.57 (6), p.1996-2009
Main Authors: Combs, Sinclair R., Maughan, Annalise E.
Format: Article
Language:English
Subjects:
Cell culture
Diffraction patterns
planar disorder
powder X‐ray diffraction
PyFaults
Screening
Stacking
Stacking faults
supercell modeling
Unit cell
X-ray diffraction
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Description
Summary:PyFaults is an open‐source Python library designed to model stacking fault disorder in crystalline materials and qualitatively assess the characteristic selective broadening effects in powder X‐ray diffraction (PXRD). Here, the main capabilities of PyFaults are presented, including unit cell and supercell model construction, PXRD pattern calculation, assessment against experimental PXRD, and methods for rapid screening of candidate models within a set of possible stacking vectors and fault occurrence probabilities. This program aims to serve as a computationally inexpensive tool for identifying and screening potential stacking fault models in materials with planar disorder. Three diverse case studies, involving GaN, Li2MnO3 and Li3YCl6, are presented to illustrate the program functionality across a range of structure types and stacking fault modalities. An open‐source Python library for identifying and screening potential stacking fault models in crystalline materials with planar disorder is presented.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576724009956