Interactive visualization of multi-data-set Rietveld analyses using Cinema:Debye-Scherrer [nteractive Visualization of Multi-Dataset Rietveld Analyses using Cinema:Debye-Scherrer]

Vogel, Sven C.; Biwer, Christopher Michael; Rogers, David Honegger; Ahrens, James Paul; Hackenberg, Robert Errol; Onken, Drew Richard; Zhang, Jianzhong

doi:10.1107/S1600576718003989

Title: Interactive visualization of multi-data-set Rietveld analyses using Cinema:Debye-Scherrer [nteractive Visualization of Multi-Dataset Rietveld Analyses using Cinema:Debye-Scherrer]

Journal Article · 08 May 2018 · Journal of Applied Crystallography (Online)

DOI: https://doi.org/10.1107/S1600576718003989 · OSTI ID:1469546

^[1];

^[1]; Onken, Drew Richard ^[2];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Wake Forest Univ., Winston-Salem, NC (United States)

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. Finally, both software tools are available for download.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1469546

Report Number(s):: LA-UR--18-21019

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 3 Vol. 51; ISSN 1600-5767; ISSN JACGAR

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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