On the creation of thermal equations of state for use in Dioptas

Dioptas is a widely used software package for integrating and analysing 2-dimensional diffraction images. To help interpret the integrated diffraction profiles it produces, Dioptas users can input files that parameterise a material's thermal equation of state (EoS), enabling the positions of the Bragg peaks from that material to be calculated as a function of pressure and temperature. However, care is needed to ensure that these input files correctly describe the thermal EoS of interest. Here we describe the thermal EoS model used by Dioptas and show how existing thermal EoS should be reparameterised so as to be used correctly in Dioptas. Input EoS files suitable for use with Dioptas are provided for the following commonly-used pressure calibrants and pressure transmitting media: Al, Au, Cu, Mo, Nb, Pt, Ta, hcp-Fe, MgO, NaCl-B1, NaCl-B2, KCl-B2, and Ne.

Automated summary

Dioptas is a software package widely used for integrating and analyzing 2-dimensional diffraction images. It allows users to input files that parameterize a material's thermal equation of state (EoS), enabling calculations of the positions of Bragg peaks based on pressure and temperature. This article describes the thermal EoS model used by Dioptas and provides input EoS files for commonly-used pressure calibrants and pressure transmitting media.