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

• Published in: Journal of applied crystallography Vol. 51; no. 3; pp. 943 - 951
• Main Authors: Vogel, Sven C., Biwer, Chris M., Rogers, David H., Ahrens, James P., Hackenberg, Robert E., Onken, Drew, Zhang, Jianzhong
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01-06-2018; Blackwell Publishing Ltd
• 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; automated analysis; diffraction data analysis; visualization
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576718003989

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.