Quantum Mechanical Modeling of Major Mantle Materials

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Geophysics is currently undergoing a transformation with the integration of three distinct modeling fields: computational mineral physics, geodynamics, and seismic tomography. Cyberinfrastructure is enabling a leap in computational capability and is helping to produce huge amounts of data on mineral properties very quickly. Advances in seismic imaging of the Earth's deep interior are providing structural information about convective and thermal patterns in the Earth's mantle. Several fascinating structures holding keys to the nature of the deep Earth are currently being mapped in detail. They are being interpreted within geodynamically consistent scenarios that include detailed properties of Earth forming minerals. Computational mineral physics, a field that evolved from the materials simulation revolution of the late eighties and nineties, helps to integrate these fields by contributing data on realistic mineral properties at extreme conditions of Earth's interior. This project focuses on the synergy between mineral physics and geodynamics. This research is establishing a new modus operandi in geophysics research, a trans-disciplinary dialog, and a global-scale modeling field that starts at the atomic scale. The emergence of this modeling phenomenon illustrates what could become typical in other scientific modeling fields, e.g., atmospheric and ocean science, astrophysics, materials processing, biological systems, etc.This project will continue a productive line of inquiry in the area of computational mineral physics led by this team of researchers. The ultimate goals of the study is to provide information on mineral properties that are needed to interpret seismic tomography and bolster advanced and more refined geodynamics simulations. Computational mineral physics, in particular, has contributed greatly to the integration of these fields. Results from these type of modeling efforts complement experiments by expanding the pressure and temperature range in which properties can be obtained and offers access to atomic scale phenomena that is sometimes suggestive of new interpretations of experimental and seismological data. This project focuses on strengthening the synergy between computational mineral physics and geodynamics. Sophisticated state-of-the-art quantum mechanical simulations of minerals address key properties of Earth's solid mantle needed to improve the realism of geodynamics simulations. Thermal expansion, thermal conductivity, specific heat, thermodynamics phase boundaries in mineral aggregates, all from low temperatures (~ 0 K) to near melting temperatures can now be obtained reliably by means of high throughput calculations distributed in the Extreme Science and Engineering Development Environment (XSEDE). These results are to be integrated directly in simulations to investigate Earth's current state and evolution.