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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) April 25, 2014

EosFit7c and a Fortran module (library) for equation of state calculations

Ross J. Angel EMAIL logo , Matteo Alvaro and Javier Gonzalez-Platas

Abstract

The relationship between linear elasticity theory of solids and their equations of state (EoS) is reviewed, along with the commonly-used types of isothermal EoS, thermal expansion models, and P-V-T EoS. A new console program, EosFit7c, is presented. It performs EoS calculations and fitting for both volume and linear isothermal data, isobaric data and P-T data. Linear data is handled by cubing the quantities and treating them as volumes in all EoS formulations. Least-squares fitting of EoS to data incorporates the option to weight the fit with the measurement uncertainties in P, V and T simultaneously. The EosFit7c program is built with a new library of subroutines for EoS calculations and manipulation, written in Fortran. The library has been incorporated as a module, cfml_eos, in the publicly-available CrysFML library. The module handles Murnaghan, Tait, Birch-Murnaghan, Vinet, and Natural Strain EoS. For P-V-T calculations any of these isothermal EoS can be combined with a variety of published thermal expansion models, including a model of thermal pressure. The entire library has been revalidated against other software and against an ab-initio re-derivation of the EoS, which identified a number of small errors in published formulae for some EoS.

Online erschienen: 2014-4-25
Erschienen im Druck: 2014-5-1

© 2014 De Gruyter Oldenbourg GmbH, Rosenheimer Str. 145, 81671 München

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