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

该项目旨在计算极端条件下岩石材料和铁的热力学、磁性和输运特性，与超级地球内部相关：压力高达1tpa，温度高达20,000 k。特别地，原型材料MgO， FeO和纯铁将被处理。本文采用从头算方法，利用密度泛函理论（DFT）计算离子的电子和磁性能，并用经典分子动力学（MD）模拟确定离子动力学。DFT-MD方法已被证明在极端条件下处理物质是非常成功的，因此它将应用于子项目1- 3。这种关于理论方法和算法的共识将导致研究股内部的强大协同作用。在子项目2中，我们将集中讨论这些物质的导热性问题。我们将计算地核条件下固体铁的导热系数，并与实验数据进行比较。我们还将研究MgO和FeO中B1-B2跃迁对导热性的影响。将系统地考虑电子和离子（声子）的贡献。对于MgO，将与子项目7合作进行实验，并用于直接比较。计算出的材料特性将用于子项目4的超级地球建模。

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.