Berlin 2008 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 23: Poster session
MM 23.16: Poster
Dienstag, 26. Februar 2008, 14:45–18:00, Poster B
The behaviour of different equations of state under pressure — •Claudia Loose1, Jens Kortus1, Marcus Schwarz2, Edwin Kroke2, and Gerhard Heide3 — 1TU-Bergakademie Freiberg, Institute for Theoretical Physics, Leipziger Str. 23, 09596 Freiberg, Germany — 2TU-Bergakademie Freiberg, Institute for Mineralogy Brennhausgasse 14 09596 Freiberg, Germany — 3TU-Bergakademie Freiberg, Institute for Anorganic Chemistry, Leipziger Straße 29, Germany
We studied the effect of different Pseudopotentials and Equations of state (EOS) on the calculation of elastic properties (Bulkmodulus K and pressure derivative of the bulkmodulus K’ ) and V0 at different pressure ranges. We also calculated transition pressures for the system ALN (wurtzite - rocksalt) and SiO2 (low quarz - coesite - stishovite) with respect to Pseudopotential and EOS. At low pressure all EOS gave similar elastic properties whereas encreasing pressure leads to a divergence of about 10% while still fitting the same data. The transition pressure on the other hand depends only on the choise of Pseudopotential (LDA/GGA)