Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 41: Mechanical Properties II

MM 41.5: Talk

Wednesday, March 13, 2013, 16:00–16:15, H26

The influence of different Equations of State on the calculation of elastic properties — •Claudia Loose and Jens Kortus — TU Bergakademie Freiberg, Fakultät für Chemie und Physik, Leipziger Str. 23, 09599 Freiberg

Equations of state (EOS) describe the behavior of solids under compression and are widely used in geophysics and high-pressure research. However there is no general thermodynamic basis for the correct form of a solid state EOS, hence there are many different EOS in use. Here we present density functional calculations of different AlN and SiO₂ phases up to very high compressions V/V₀=0.58. We use seven different EOS to fit the equilibrium volume V₀, the bulkmodulus B and pressure derivative of the bulkmodulus B’ using the obtained energy-volume data. A comparison of the elastic properties obtained from these fits revealed significant dependence on the regarded EOS.