Taylor & Francis Group
ghpr_a_2187294_sm8327.pdf (4.86 MB)
Download file

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

Download (4.86 MB)
journal contribution
posted on 2023-03-18, 15:20 authored by James D. McHardy, Christian V. Storm, Matthew J. Duff, Simon G. Macleod, Malcolm I. McMahon

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.


British Crown Owned Copyright 2023/AWE. Published with permission of the Controller of Her Britannic Majesty's Stationery Office. This work was supported by the U.K. Engineering and Physical Sciences Research Council (EPSRC) [grants numbers EP/R02927X/1 and EP/R02992X/1]. Christian V. Storm and James D. McHardy are grateful to Atomic Weapons Establishment (AWE) for support through CASE studentships. For the purpose of open access, the author has applied a Creative Commons Attribution (CC BY) licence to any Author Accepted Manuscript version arising from this submission.