Ab initio calculations of the stability and lattice dynamics of the MgSiO3 post-perovskite |
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Authors: | M Sternik K Parlinski |
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Institution: | Institute of Nuclear Physics, Polish Academy of Sciences, ul. Radzikowskiego 152, 31-342 Kraków, Poland |
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Abstract: | Using the first-principles computations we have calculated phonon-dispersion relations and the phonon density of states for perovskite and post-perovskite phases of MgSiO3. From them using the quasiharmonic approximation we have estimated the free energies, bulk modulus and volume expansion coefficients of both structures at various pressures and temperatures. Our calculations indicate that the thermal expansivity of MgSiO3 changes very little across the phase transition. We have determined the P-T coexisting line of perovskite and post-perovskite phases. |
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Keywords: | C Ab initio calculations D Crystal structure D Lattice dynamics D Phase transitions |
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