Journal
AMERICAN MINERALOGIST
Volume 94, Issue 11-12, Pages 1616-1619Publisher
MINERALOGICAL SOC AMER
DOI: 10.2138/am.2009.3262
Keywords
Thermodynamics; equation of state properties; phase equilibria; calculation; high-pressure studies; expansivity measurements; negative expansivity
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Simple polythermal extensions to two widely used isothermal equations of state, the Murnaghan and the Birch-Murnaghan, can lead to non-physical material behavior without proper parameterization: the thermal expansivity at high pressure can become negative. We show how this arises and propose a remedy using an approximation to the thermal relaxation of the bulk modulus. Using the revised equation of state for thermodynamic equilibrium calculations leads to low-pressure and -temperature behavior indistinguishable from the unmodified equation of state, yet extrapolates to high pressure and temperature without non-physical behavior.
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