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Interactive visualization of multi‐data‐set Rietveld analyses using Cinema:Debye‐Scherrer
Author(s) -
Vogel Sven C.,
Biwer Chris M.,
Rogers David H.,
Ahrens James P.,
Hackenberg Robert E.,
Onken Drew,
Zhang Jianzhong
Publication year - 2018
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576718003989
Subject(s) - rietveld refinement , visualization , crystallography , debye , substructure , software , materials science , computer science , crystal structure , physics , chemistry , data mining , condensed matter physics , programming language , structural engineering , engineering
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 CsPbBr 3 . 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.