Molecular dynamics simulation of MgSiO3-Al2O3 perovskite.
نویسندگان
چکیده
منابع مشابه
Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite
We consider three independent methodologies for calculating thermal equation of state (EOS) of the major earth-forming mineral, orthorhombic MgSiO3 perovskite: molecular dynamics (MD), lattice dynamics (LD) and Debye model (DM). Using the most recent developments in the GULP code, we derive a new interatomic potential, which is demonstrated to be extremely robust at both high temperatures and h...
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The lattice dynamics (LD) and molecular In the LD method the crystal potential is usually estimated dynamics (MD) methods have been used to calculate the in the harmonic or quasi-harmonic approximation. LD structure, bulk modulus, and volume thermal expansivity of calculations are very useful and powerful for predicting MgSiO3 perovskite, in order to investigate the reliability of vibrational f...
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[1] We have determined by first principles the athermal elastic constant tensor, single crystal and aggregated acoustic velocities, and anisotropy of the recently discovered post-perovskite MgSiO3 polymorph. This phase may be the most abundant mineral in the D00 region. We find that the post-perovskite phase has similar bulk modulus and larger shear modulus than perovskite at relevant pressures...
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a Laboratory of Crystallography, ETH Zurich, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich, Switzerland b Institute of Geosciences, University of Frankfurt, Altenhoeferallee 1, 60438 Frankfurt a. M., Germany c TU Bergakademie Freiberg, Institut für Werkstoffwissenschaft, Gustav-Zeuner-Strasse 5, 09599 Freiberg, Germany d Department of Geosciences, Department of Physics and Astronomy, and New York C...
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The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
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ژورنال
عنوان ژورنال: Journal of Mineralogical and Petrological Sciences
سال: 2002
ISSN: 1345-6296,1349-3825
DOI: 10.2465/jmps.97.13