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

极端条件下岩石地幔材料和铁的从头计算

• 批准号: 329556119
• 负责人: Professor Dr. Ronald Redmer
• 金额: --
• 依托单位: Bayerisches Forschungsinstitut für Experimentelle Geochemie und Geophysik (BGI)
• 依托单位国家: 德国
• 项目类别: Research Units
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/329556119?language=en
• 关键词: Ab; initio; simulations; rocky; mantle

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.

该项目旨在计算岩石材料和铁在极端条件下的热力学，磁性和传输特性，与超级地球内部相关：压力高达1 TPa，温度高达20 000 K。特别地，将处理原型材料MgO、FeO和纯铁。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，并确定与经典分子动力学（MD）模拟的离子动力学。DFT-MD方法已被证明在极端条件下处理物质非常成功，因此将应用于子项目1- 3。这种理论方法和算法的共识将导致研究单位内部的强大协同作用。在子项目2中，我们将重点关注这些物质的导热性问题。我们将计算固体铁在地核条件下的热导率，并与实验数据进行比较。我们还将研究MgO和FeO中的B1-B2转变对热导率的影响。电子和离子（声子）的贡献将被系统地考虑在内。对于氧化镁，将与次级项目7合作进行一项实验，并用于直接比较。计算出的材料特性将用于子项目4中的超级地球建模。