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

Sven C Vogel; Chris M Biwer; David H Rogers; James P Ahrens; Robert E Hackenberg; Drew Onken; Jianzhong Zhang

doi:10.1107/S1600576718003989

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

J Appl Crystallogr. 2018 May 9;51(Pt 3):943-951. doi: 10.1107/S1600576718003989. eCollection 2018 Jun 1.

Authors

Sven C Vogel¹, Chris M Biwer², David H Rogers², James P Ahrens², Robert E Hackenberg³, Drew Onken⁴, Jianzhong Zhang¹

Affiliations

¹ Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
² Computing, Computational and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
³ Sigma Manufacturing Sciences Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
⁴ Department of Physics, Wake Forest University, Winston-Salem, NC 27109, USA.

Abstract

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.

Keywords: automated analysis; diffraction data analysis; visualization.

Grants and funding

This work was funded by Laboratory Directed Research and Development program of Los Alamos National Laboratory grant 20170029DR to James P. Ahrens, , , and David H. Rogers. U.S. Department of Energy, Los Alamos National Laboratory grant DEAC52-06NA25396. U.S. Department of Energy, National Nuclear Security Administration grant NA-22 to Sven C. Vogel and Drew Onken.