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

该项目旨在计算与超级地球内部相关的极端条件下岩石材料和铁的热力学、磁性和运输性质：压力高达1 TPA，温度高达20000 K。特别是，典型的材料氧化镁、氧化铁和纯铁将被处理。我们使用从头算方法，通过密度泛函理论(DFT)计算电子和磁性，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非常成功，因此将在次级项目1--3中应用。在理论方法和算法上的这种共识将在研究单位内产生强大的协同作用。在子项目2中，我们将重点讨论关于这些物质的导热系数的问题。我们将计算固体铁在地核条件下的导热系数，并与实验数据进行比较。我们还将研究MgO和FeO中B1-B2相变对热导率的影响。电子和离子(声子)的贡献将被系统地考虑在内。在使用氧化镁的情况下，将与分项目7合作进行实验，并用于直接比较。计算出的材料属性将用于子项目4中的超级地球建模。

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.