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American Mineralogist; February 2000; v. 85; no. 2; p. 338-344
© 2000 Mineralogical Society of America
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Accuracy of equation-of-state formulations

Ronald E. Cohen*, Oguz Gülseren and Russell J. Hemley

Geophysical Laboratory and Center for High Pressure Research, Carnegie Institution of Washington, 5251 Broad Branch Road, N.W., Washington, D.C. 20015, U.S.A.

Correspondence: * E-mail:cohen{at}gl.ciw.edu

The accuracy of equation-of-state formulations is compared for theoretical total energies or experimental pressure-volume measurements for H2, Ne, Pt, and Ta. This spans the entire range of compression found for minerals and volatiles 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 H2.




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