Nowadays numerical simulations represent an efficient experimental tool in materials science. Materials can be designed and studied computationally before they are produced physically. However, this requires continuous development of new theory, methods and approaches addressing material behavior from the atomic scale to macroscopic scales. Indeed, many new discoveries are currently done in the realm of metamaterials, that is materials that are structured across several scales to produce specific properties, as well as in nature-inspired materials, which are materials that are designed based on biological materials or structures.
In the computational materials science study option, the computational modeling of materials plays a central role. You can work on large scale atomic simulations using molecular dynamics methods with reactive potentials that allow you to build and study metamaterials with novel mechanical and chemical properties. You can study geological and biological materials and their interactions with water and salts, for example by studying optimal desalination membranes using molecular dynamics simulations, super-fast transport in nano-scale channels in the Earth's crust, or the formation of biologically active materials such as biocement.
Computational materials science may require very large scale simulations, providing you with skills in setting up, running and analyzing simulations on the worlds largest supercomputers, with possibilities for international student exchange periods at one or more of our international partners.