Semi-empirical pressure-volume-temperature equation of state; MgSiO3 perovskite is an example

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dc.creatorGarai, Jozsef
dc.date2007-06-02
dc.date2007-11-10
dc.date.accessioned2026-07-07T08:56:19Z
dc.date.available2026-07-07T08:56:19Z
dc.descriptionSimple general formula describing the p-V-T relationships of elastic solids is derived from theoretical considerations. The new EoS was tested to experiments of perovskite 0-109 GPa and 293-2000 K. The parameters providing the best fit are: Ko = 267.5 GPa, Vo = 24.284 cm3, alpha_o = 2.079x10^-5 K^-1, the pressure derivative of Ko is 1.556 and the pressure derivative of alpha_o is -1.098x10^-7 K^-1GPa^-1 . The root-mean-square-deviations (RMSD) of the residuals are 0.043 cm3, 0.79 GPa, and 125 K for the molar volume, pressure, and temperature respectively. These RMSD values are in the range of the uncertainty of the experiments, indicating that the five parameters semi-empirical EoS correctly describes the p-V-T relationships of perovskite. Separating the experiments into 200 K ranges the semi-empirical EoS was compared to the most widely used finite strain, interatomic potential, and empirical isothermal EoSs such as the Birch-Murnaghan, the Vinet, and the Roy-Roy respectively. Correlation coefficients, RMSDs of the residuals and Akaike Information Criteria were used for evaluating the fitting. Based on these fitting parameters under pure isothermal conditions the semi-empirical p-V EoS is slightly weaker than the Birch-Murnaghan and Vinet EoSs; however, the semi-empirical p-V-T EoS is superior in every temperature range to all of the investigated conventional isothermal EoSs.
dc.identifierhttps://arxiv.org/abs/0706.0291
dc.identifierhttp://arxiv.org/abs/0706.0291
dc.identifierJ. Appl. Phys. 102, 1123506 (2007)
dc.identifierdoi:10.1063/1.2822458
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/146573
dc.subjectGeneral Physics
dc.subjectGeophysics
dc.titleSemi-empirical pressure-volume-temperature equation of state; MgSiO3 perovskite is an example
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