Prof. Sandro Jahn

Research Interests

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Research Topics

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Computational (Geo)Materials Science and Geochemistry

We investigate atomic structure/dynamics of melts and fluids, crucial for geological processes, impacting properties like density and viscosity. We use classical and ab initio molecular dynamics (MD) simulations, including on supercomputers, for interpreting experiments and predicting properties under extreme conditions. We also study mineral properties at high pressure/temperature using first-principles DFT methods to analyze phase stability, transformations, and thermoelastic properties. Furthermore, our research covers structure and transport at grain and phase boundaries, focusing on atomic structure, melting/crystallization, and material transport at interfaces. A key challenge is developing accurate, efficient molecular simulation tools. We utilize DFT codes (CP2K, ABINIT, VASP) for static/dynamic properties. For large-scale simulations, we employ classical potentials like the Aspherical Ion Model (AIM), parameterized via first-principles, capable of accurately describing silicates across wide P/T ranges; we also explore reactive force fields and machine-learning potentials, actively participating in their improvement.

Current project:

recent publication

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Experimental High-Pressure Mineralogy

We study material properties under extreme high-pressure/temperature conditions relevant to Earth's interior, including minerals, melts, glasses, and fluids. Since direct access to Earth's deep interior is limited, we use diamond anvil cells to simulate conditions up to 364 GPa and 6000 °C, analyzing samples in-situ or ex-situ with methods like X-ray diffraction and Raman spectroscopy. Our work includes investigating silicate glasses as melt analogs, crucial for understanding Earth's formation and current state, like volcanism. We analyze their structures and densities up to 135 GPa. We also utilize hydrothermal diamond anvil cells (HDACs) for in-situ experiments on solids and liquids up to 1000 K and 1 GPa. HDACs, combined with techniques like X-ray fluorescence and X-ray absorption spectroscopy, help us determine properties like density, viscosity, solubility, and phase transitions, with a current focus on metal speciation under hydrothermal conditions.

Current project:

recent publication

Further projects

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• Project at Gauss Centre for Supercomputing
• DFG Collaborative Research Centre CRC1211
• DFG Priority Program SPP2238 DOME
• DFG Priority Program SPP2404 DeepDyn

About me

Curriculum Vitae