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The structural and dynamical properties of four silicate liquids (silica,rhyolite, a model basalt and enstatite) are evaluated by ab initio moleculardynamics simulation using the density functional theory and are compared withclassical simulations using a simple empirical force field. For a givencomposition, the structural parameters of the simulated melt vary littlebetween the two calculations (ab initio versus empirical) and are insatisfactory agreement with structure data available in the literature. Incontrast, ionic diffusivities and atomic vibration motions are found to be moresensitive to the details of the interactions. Furthermore, it is pointed outthat the electronic polarization, as evaluated by the ab initio calculation,contributes significantly to the intensity of the infrared absorption spectraof molten silicates, a spectral feature which cannot be reproduced usingnonpolarizable force field. However the vibration modes of TO4 species and somestructural details are not accurately reproduced by our ab initio calculation,shortcomings which need to be improved in the future.

Computer modeling of natural silicate melts: what can we learn from ab initio simulations