ToMCaT - Theory of Mantle, Core and Technological Materials

ToMCaT is an European Research Council-funded (ERC) research project at University of Munich (LMU) starting in 2013 and funded for 5 years. The research group will predict properties of Earth and technological materials using fundamental physics, compute properties of minerals and melts to better understand them, and estimate properties when data is unavailable.

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, 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 metals can now be computed to accuracy limited only by available computing time, open-shelled systems continue to be problematic.