hpMCA: a Python-based graphical program for energy-dispersive X-ray diffraction data collection and analysis

ABSTRACT

Energy-dispersive X-ray diffraction (EDXD) at synchrotron beamlines is commonly used for the study of material properties under high pressure and/or high temperature. Experimenters typically rely on the availability of robust data collection and analysis at a beamline, but this has become increasingly difficult, especially with the introduction of multi-element detectors that generate complex, multi-dimensional data sets. These data sets have energy resolution, and they can also be resolved in relation to sample position, diffraction angle, or different external stimuli. We report a new Python-based graphical program, hpMCA, for EDXD data collection and analysis that streamlines the experimental process for the beamline users. The program features a user-friendly interface, capability for online viewing and analyzing data from multi-element energy-dispersive detectors, and includes features useful for working with samples under high pressure and/or high temperature, such as crystal phase identification, real-time unit cell lattice refinement, and pressure determination based on an equation of state.

KEYWORDS:

• X-ray diffraction
• energy dispersive
• multichannel analyzer
• data analysis software
• synchrotron
• high pressure
• high temperature

Acknowledgments

RH thanks Blake Sturtevant, Richard Rowland, Hyunchae Cynn, Seth Iwan, and other early users of hpMCA for providing useful feedback. RH thanks Curtis Kenney-Benson, Eric Rod, Arun Bommannavar for technical help with running the EDXD experiments at 16-BM-B. RH thanks Antonino Miceli for discussions and support related to multi-element detectors. This work was performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA's Office of Experimental Sciences.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. MR is supported by the National Science Foundation – Earth Sciences (EAR-1634415).