Affiliation:
1. Dipartimento di Geoscienze, Università di Padova, Via G. Gradenigo 6, Padova, 35131, Italy
2. Departamento de Física Fundamental II. Servicio de Difracción de Rayos X, Universidad de La Laguna, La Laguna, Tenerife 38206, Spain
Abstract
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.
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science
Cited by
511 articles.
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