Prof Dr Sandro Jahn | Institute of Geology and Mineralogy, University of Cologne |
Abstract: Minerals, melts and fluids are the building blocks of our planet. Their abundance in different parts of the Earth depends on the local availability of chemical elements and their isotopes, on pressure and temperature, but also on the history of the actual rocks.
Our knowledge about the present state of the Earth and its evolution over geological timescales is based on observations and measurements of the physical and chemical properties of geological materials, which range from individual mineral grains of micrometer size to rock formations on the kilometer scale. Ultimately, material properties are determined by atomic and electronic interactions, which are well described by quantum mechanics. It appears attractive to use so-called first-principles simulation methods, which use such basic laws of physics and do not depend on empirical assumptions, to predict the structure, thermodynamic and physical properties of relevant solid and fluid phases.
In this lecture, first-principles simulation methods are shortly introduced before their wide range of applications in geological context is illustrated with a few examples and future challenges are discussed.