Earth forming materials are primarily rocks, i.e., aggregates of silicates and oxides, iron alloys, and their melts. Individual phases are complex solid solutions with several components [21], including strongly correlated iron oxides that undergo spin crossovers under pressure [20]. To make contact with seismology, geodynamics, and experiments, mineral properties must be investigated in a wide range of pressures, temperatures, and chemical compositions. The complexity of these materials and conditions, in addition to the well known difficulties typical of predictive materials simulations, poses great challenges and new opportunities to materials computations.
Topics illustrating the need for computational studies of minerals include: global and local seismic observations such as the current view of Earth’s structure [5, 6], the D” region [3, 30] and core [22, 29], attenuation [31,32] and anisotropy [33] in seismic wave propagation, thermochemical convection [9, 27], including whole mantle convection and plate subduction, mantle viscosity structure [12], etc. The recent discovery of terrestrial exoplanets has been pushing the frontiers of high pressure studies to the multi-Mbar and to the 10 eV temperature range [34]. Simulations of these planetary interiors using new mineral physics results in this PT range will also be discussed [35]. From the experimental and computational view points the main issues that will be addressed are: elasticity [36], thermodynamics and phase equilibrium in single and multi-phase aggregates [21], heat transport [38], ionic diffusion [38], plasticity [28], and melts [25].