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Theory of Mantle, Core and Technological Materials (ToMCaT)
Date du début: 1 sept. 2013, Date de fin: 31 août 2018 PROJET  TERMINÉ 

I propose to work full time on this ERC Advanced project to predict properties of Earth and technological materials using fundamental physics, spending half of my time at University College London, building a research group, and educating students and post-docs. I compute properties of minerals and melts to better understand them, and estimate properties when data are unavailable. The latter has been important in the Earth sciences, starting with my prediction of the elastic constants of silicate perovskite, the most common mineral in the Earth, before they were measured. This project will constrain properties of major problematic minerals, melts, and aqueous fluids crucial to modelling of the Earth, including equations of state, phase transitions, electrical and thermal conductivity, chemical diffusivity, and viscosity and rheology. This project will concentrate on iron and other transition metal bearing Earth materials, for which conventional electronic structure methods are inadequate. Whereas properties of closed-shell atomic systems and simple met-als can now be computed to accuracy limited only by available computing time, open-shelled systems have been problematic. Standard methods give FeO as a metal, but it is an insulator. My recent work on FeO showing that it becomes metallic under lower mantle conditions is requiring reconsideration of many areas in geophysics, ranging from heat flow from the core to the mantle, and fluctuations in the length of the day. We will apply dynamical mean field theory (DMFT) within an accurate framework and ground state Quantum Monte Carlo (QMC DMC) to compute properties of iron-bearing minerals and melts and their impact on the Earth’s behaviour. We will simulate C-H-O fluids to understand slab dewatering and mantle fluids. We will study useful technological materials and design new ones exploiting their synergy with Earth materials. These projects will boost our understanding of the Earth and develop new useful materials.



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