Ab initio simulations of rocky mantle materials and iron under extreme conditions

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The project aims at calculating the thermodynamic, magnetic, and transport properties of rock material and iron under extreme conditions, as relevant for the interior of super-Earths: pressures up to 1 TPa and temperatures up to 20 000K. In particular, the prototypical materials MgO, FeO, and pure iron will be treated. We use an ab initio method that calculates electronic and magnetic properties by means of density functional theory (DFT) and determines the ion dynamics with classical molecular dynamics (MD) simulations. The DFT-MD method has been proven to be very successful for the treatment of matter under extreme conditions so that it will be applied in subprojects 1--3. This consensus on theoretical methods and algorithms will lead to strong synergies within the Research Unit.In subproject 2, we will focus on questions regarding the thermal conductivity of these substances. We will calculate the thermal conductivity of solid iron at Earth's core conditions and compare with experimental data. We will also investigate the influence of the B1-B2 transitions in MgO and FeO on the thermal conductivity. Contributions from electrons and ions (phonons) will be systematically taken into account. In case of MgO, an experiment will be performed in collaboration with subproject 7 and utilized for direct comparison. The calculated material properties will be used in the modeling of super-Earths in subproject 4.