Introduction to Python Dynamic Diffraction Toolkit ( PyDDT ): structural refinement of single crystals via X-ray phase measurements.

Autor: Penacchio RFS; Institute of Physics, University of São Paulo, São Paulo, SP, Brazil., Estradiote MB; Institute of Physics, University of São Paulo, São Paulo, SP, Brazil., Remédios CMR; Faculdade de Física, Universidade Federal do Pará, Belém, PA, Brazil., Calligaris GA; Brazilian Synchrotron Light Laboratory - SIRIUS/CNPEM, Campinas, SP, Brazil., Torikachvili MS; Department of Physics, San Diego State University, San Diego, California, USA., Kycia SW; Department of Physics, University of Guelph, Guelph, Ontario, Canada., Morelhão SL; Institute of Physics, University of São Paulo, São Paulo, SP, Brazil.
Jazyk: angličtina
Zdroj: Journal of applied crystallography [J Appl Crystallogr] 2023 Aug 16; Vol. 56 (Pt 5), pp. 1574-1584. Date of Electronic Publication: 2023 Aug 16 (Print Publication: 2023).
DOI: 10.1107/S1600576723005800
Abstrakt: PyDDT is a free Python package of computer codes for exploiting X-ray dynamic multiple diffraction in single crystals. A wide range of tools are available for evaluating the usefulness of the method, planning feasible experiments, extracting phase information from experimental data and further improving model structures of known materials. Graphical tools are also useful in analytical methodologies related to the three-dimensional aspect of multiple diffraction. For general X-ray users, the PyDDT tutorials provide the insight needed to understand the principles of phase measurements and other related methodologies. Key points behind structure refinement using the current approach are presented, and the main features of PyDDT are illustrated for amino acid and filled skutterudite single crystals.
(© Rafaela F. S. Penacchio et al. 2023.)
Databáze: MEDLINE
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