The mantle region of Earth is the most diverse geological reservoir known. A complex interplay of high pressures and temperatures, chemical diversity, and dynamical processes such as convection and local melting lead to a very complex mineralogical structure. Processes in the mantle resonate on the surface in the form of plate tectonics, volcanism, and seismic activity. The constant exchange of material and energy between Earth's surface and mantle is responsible for the sustained presence of surface water and the creation of life. Our knowledge about the mantle structure and dynamics most often stems from indirect measurements (such as seismology) and laboratory high-pressure experiments. Meanwhile, a plethora of rocky exoplanets is being discovered, some of which (so-called super-Earths) are up to 10 times heavier than Earth. Our knowledge about these planets is naturally much more limited, and exciting questions emerge: can super-Earths sustain plate tectonics and convection on geological time scales, and thus form the foundation for life as we know it? Do the main minerals that make up Earth's mantle (MgO, SiO2, FeO) take up different forms under the much different conditions seen in super-Earths, and how does this affect a planet's internal viscous and thermal properties?
In this project, you will use first-principles quantum mechanical simulations, based on density functional theory (DFT), to study composites of minerals relevant to the interior of Earth and other rocky planets. Optional avenues include the study of hydrous minerals (which store water in the deep Earth); the use of crystal structure prediction methodology (to discover new stable phases of minerals not yet observed); or the inclusion of post-DFT treatment of highly correlated electrons (in ferrous compounds). You will establish the compounds' structural, dynamical, and electronic properties, and predict observables accessible to laboratory high-pressure experiments and astrophysical measurements. Calculations will, amongst others, utilise national resources such as the ARCHER supercomputer.
The project supervisors welcome informal enquiries about this project.
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