Amorpheus: a Python-based software for the treatment of X-ray scattering data of amorphous and liquid systems

ABSTRACT

The diffuse scattering signal of amorphous or liquid systems contains information on the local atomic structure, and this can be related to the density, compressibility, thermal expansion and other thermoelastic properties. However, the analysis and full exploitation of the diffuse scattering signal, in particular for systems under extreme conditions of high pressures and temperatures are difficult to handle. Amorpheus is a Python-based software allowing the determination of the structure factor and the radial distribution function of amorphous and liquid systems. Based on previously reported methodologies, Amorpheus stands out for the implementation of automatic algorithms allowing the user to choose the most suitable parameters for the data treatment and making possible systematic analysis of datasets collected in experiments carried out in Paris-Edinburgh press, multi-anvil apparatus or diamond anvil cell.

KEYWORDS:

• Liquids
• amorphous
• disordered systems
• local structure
• software

Acknowledgments

The authors are grateful to Eglantine Boulard, Nicki C. Siersch, Laura Henry, Marzena A. Baron, Paraskevas Parisiades, Denis Andrault, Mohamed Mezouar, Jeroen Jacobs, Nicolas Rividi and Michel Fialin for their help during the diffraction experiments, the microprobe analysis and for fruitful discussions. The authors would like to thank Carlo Boccato for suggesting the name of this software. The authors acknowledge the European Synchrotron Radiation Facility (ESRF) for provision of beamtime under proposals ES560, HC3943. The authors acknowledge Synchrotron SOLEIL for provision of beamtime under proposals 20171307 and 20191835.

Disclosure statement

The authors declare no competing interests.

Additional information

Funding

This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 724690).