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 th...

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Bibliographic Details
Published in:High pressure research 2023-01, Vol.43 (1), p.40-57
Main Authors: McHardy, James D., Storm, Christian V., Duff, Matthew J., MacLeod, Simon G., McMahon, Malcolm I.
Format: Article
Language:English
Subjects:
Aluminum
Copper
Diffraction
Dioptas
Equation of state
Equations of state
Gold
high pressure standards
jcpds
Molybdenum
Niobium
Tantalum
Two dimensional analysis
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Summary: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.
ISSN:0895-7959
1477-2299
DOI:10.1080/08957959.2023.2187294