Titlebar

Export bibliographic data
Literature by the same author
plus on the publication server
plus at Google Scholar

 

Domain Auto Finder (DAFi) program : the analysis of single-crystal X-ray diffraction data from polycrystalline samples

Title data

Aslandukov, Andrii ; Aslandukov, Matvii ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid:
Domain Auto Finder (DAFi) program : the analysis of single-crystal X-ray diffraction data from polycrystalline samples.
In: Journal of Applied Crystallography. Vol. 55 (2022) Issue 5 . - pp. 1383-1391.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S1600576722008081

Official URL: Volltext

Abstract in another language

This paper presents the Domain Auto Finder (DAFi) program and its application to the analysis of single-crystal X-ray diffraction (SC-XRD) data from multiphase mixtures of microcrystalline solids and powders. Superposition of numerous reflections originating from a large number of single-crystal domains of the same and/or different (especially unknown) phases usually precludes the sorting of reflections coming from individual domains, making their automatic indexing impossible. The DAFi algorithm is designed to quickly find subsets of reflections from individual domains in a whole set of SC-XRD data. Further indexing of all found subsets can be easily performed using widely accessible crystallographic packages. As the algorithm neither requires a priori crystallographic information nor is limited by the number of phases or individual domains, DAFi is powerful software to be used for studies of multiphase polycrystalline and microcrystalline (powder) materials. The algorithm is validated by testing on X-ray diffraction data sets obtained from real samples: a multi-mineral basalt rock at ambient conditions and products of the chemical reaction of yttrium and nitro­gen in a laser-heated diamond anvil cell at 50 GPa. The high performance of the DAFi algorithm means it can be used for processing SC-XRD data online during experiments at synchrotron facilities.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: single-crystal domain auto finder; DAFi; single-crystal X-ray diffraction; polycrystalline samples; multiphase mixtures
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions > Professor Materials Physics and Technology at Extreme Conditions - Univ.-Prof. Dr. Natalia Doubrovinckaia
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 12 Oct 2022 10:25
Last Modified: 12 Oct 2022 10:25
URI: https://eref.uni-bayreuth.de/id/eprint/72404