The DIFFaX program enables calculating the diffraction intensities of the defective layered crystals offering merely qualitative results. However, sometimes these data are not sufficient for a thorough microstructural characterization.
FAULTS, on the other hand, enables to perform refinements of experimental powder patterns (i.e. a computerized comparison of the intensities calculated by DIFFaX with experimental data), as well as allows, as DIFFaX does, the simulation of 2D diffraction patterns and diffuse streaks in the reciprocal space for single crystals.
The latest version of the FAULTS program includes a number of remarkable new features, such as the use of the Levenberg-Marquard Minimization Algorithm (LMA) which allows to speed up considerably the calculation time.
Other useful new features are the visualization of the model structures with FullProf Studio and VESTA, the possibility to include the diffracted intensities of the secondary phases as background, the refinement of the background points when treated as polynomial or the automatic conversion of the DIFFaX input files into FAULTS format using the DIFFaX2FAULTS converter.
The program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY of being free of internal errors. In no event shall the authors (or their institutions) be liable for any damages, including any general, special, incidental, or consequential damages arising out of the use or inability to use the programs.
About the program itself:
- Casas-Cabanas M., Reynaud M., Rikarte J., Horbach P., Rodríguez-Carvajal J., J. Appl. 49, 2016. DOI: 10.1107/S1600576716014473 (an authorised electronic reprint is available for FAULTS users in our Downloads section).
- FAULTS, a new program for refinement of powder diffraction patterns from layered structures. Casas-Cabanas M., Rodríguez-Carvajal J. and Palacín M.R. Z. Kristallogr. Suppl., 23:243-248, 2006. DOI: 10.1524/9783486992526-042 (article in open access).
- A general recursion method for calculating diffracted intensities from crystals containing planar faults. Treacy M.M.J., Newsam J.M. and Deem M.W. Proc. R. Soc. Lond. A, 433:499-520, 1991. DOI: 10.1098/rspa.1991.0062.
Examples of studies of battery materials using the program FAULTS:
- Coulombic self-ordering upon charging a large-capacity layered cathode material for rechargeable batteries Benoit Mortemard de Boisse;Marine Reynaud;Jiangtao Ma;Jun Kikkawa;Shin-ichi Nishimura;Montse Casas-Cabanas;Claude Delmas;Masashi Okubo;Atsuo Yamada
- Enhanced electrochemical performance of Li-rich cathode materials through microstructural control Jon Serrano-Sevillano;Marine Reynaud;Amaia Saracibar;Thomas Altantzis;Sara Bals;Gustaaf van Tendeloo;Montse Casas-Cabanas
- Order and disorder in NMC layered materials: a FAULTS simulation analysis Marine Reynaud;Montse Casas-Cabanas
- Novel Complex Stacking of Fully-Ordered Transition Metal Layers in Li4FeSbO6 Materials Eric McCalla;Artem Abakumov;Gwenaelle Rousse;Marine Reynaud;Moulay Tahar Sougrati;Bojan Budic;Abdelfattah Mahmoud;Robert Dominko;Gustaaf Van Tendeloo;Raphael P. Hermann;Jean-Marie Tarascon
- Montse Casas-Cabanas (CIC energiGUNE)
- Marine Reynaud (CIC energiGUNE)
- Jokin Rikarte (CIC energiGUNE)
- Pavel Horbach (Institut Laue Langevin)
- Juan Rodríguez-Carvajal (Institut Laue Langevin)