Physics at extreme conditions

Extreme pressures and temperatures can strongly modify the potential energy surface of a given element combination and lead to the formation of new phases with functional properties. We are in particularly interested in exploiting extreme pressures and temperatures as thermodynamic variables to greatly enhance the likelihood of synthesising not only thermodynamically stable, but also so-called metastable materials. For this exploration, we use state-of-the-art theoretical tools, in particular density functional theory based computation, as well as novel approaches, including machine learning and artificial intelligence. We actively develop methods that can more reliably take into account the effect of high temperature and complex interactions between electrons on materials properties. We use the generated knowledge in our strong collaborations with experimental researchers and industry.