Our research topics
We develop simulation methods that are based on density functional theory and allow the calculation of precise and realistic material properties at finite temperatures. Properties - which are particularly important for material design and are therefore of particular interest to us - are phase stabilities, diffusion constants and optical properties. In order to make the methods efficient, we develop interatomic potentials using "machine learning". We also carry out large-scale molecular dynamics simulations with interatomic potentials, e.g. to understand the movement and interaction of defects (such as dislocations).
Some concrete, current topics
●Development of a method to calculate melting properties efficiently using ab initio
●Investigation of dynamically unstable systems with ab initio
●Investigation of diffusion properties in high entropy alloys (DFG funded project)
●Development of a method to make rare events with molecular dynamics accessible (EU funded project, ERC Starting Grant TIME-BRIDGE)
Movement and annihilation of screw dislocations in bcc Nb simulated with molecular dynamics. The colors represent the area of tension.