Accuracy of equation of state formulations

Details Accuracy of equation of state formulations Accuracy of equation of state formulations

1999-05-26

arxiv.org/abs/cond-mat/9905389v3

American Mineraologist 85, 338-344, 2000

Physics

Condensed Matter

Materials Science

for special issue of American Mineralogist in honor of Orson Anderson

Scientific paper

The accuracy of equation-of-state formulations is compared for theoretical total energies or experimental pressure-volume measurements for H$_{2}$, Ne, Pt, and Ta. This spans the entire range of compression found for minerals and vo latiles in the Earth. The Vinet equation is found to be most accurate. The origin of the behavior of different equation-of-state formulations is discussed. It is shown that subtle phase transitions can be detected by examining the residuals from an equation-of-state fit. A change in the electronic structure of Ta is found at high pressures using this procedure, and a possible new transition in H$_{2}$.

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