Self-consistent electron-gas models: Application to the statics and dynamics of mantle minerals and other materials

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Bukowinski 9418356 Density functional theory will be used to develop self consisten ab initio models of the response of deformable ions to crystal environments. Spherical and non-spherical deformations will be included, as well as the effects of dynamic polarizability and long-ranged van der Waals interactions. The model will include, as qpecial cases, current electron-gas potential theories. A detailed comparative study of existing models, as applied to mantle minerals composed of SiO2, MgO, CaO, and Al2O3, will be carried out to inform the development of the above extensions. The fully developed models will then be used to examine the static and dynamic properties of the same family of minerals, and to explore, with the help of Monte Carlo and simulated annealing techniques, mineral structures that may form at intermediate and very high pressures, and high temperatures. The work will lead to a better understanding of possible sources of radial discontinuities deep in the lower mantle, and of thermal, structural and chemical effects on seismic velocities. ****