Interactive visualization of multi‐data‐set Rietveld analyses using Cinema:Debye‐Scherrer

A tool named Cinema:Debye‐Scherrer to visualize the results of a series of Rietveld analyses is presented. The multi‐axis visualization of the high‐dimensional data sets resulting from powder diffraction analyses allows identification of analysis problems, prediction of suitable starting values, ide...

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Bibliographic Details
Published in:Journal of applied crystallography 2018-06, Vol.51 (3), p.943-951
Main Authors: Vogel, Sven C., Biwer, Chris M., Rogers, David H., Ahrens, James P., Hackenberg, Robert E., Onken, Drew, Zhang, Jianzhong
Format: Article
Language:English
Subjects:
Annealing
automated analysis
Computer Programs
Crystal structure
Data processing
Debye-Scherrer method
diffraction data analysis
Downloading
MATERIALS SCIENCE
MATHEMATICS AND COMPUTING
Niobium
Parameter identification
Powder
Software
Software development tools
Uranium base alloys
Visualization
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Summary:A tool named Cinema:Debye‐Scherrer to visualize the results of a series of Rietveld analyses is presented. The multi‐axis visualization of the high‐dimensional data sets resulting from powder diffraction analyses allows identification of analysis problems, prediction of suitable starting values, identification of gaps in the experimental parameter space and acceleration of scientific insight from the experimental data. The tool is demonstrated with analysis results from 59 U–Nb alloy samples with different compositions, annealing times and annealing temperatures as well as with a high‐temperature study of the crystal structure of CsPbBr3. A script to extract parameters from a series of Rietveld analyses employing the widely used GSAS Rietveld software is also described. Both software tools are available for download. A tool to visualize the results of a series of Rietveld analyses is presented, allowing identification of analysis problems, prediction of suitable starting values and acceleration of scientific insight from the experimental data.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576718003989