Computer - Aided material design based on quantum mechanical simulations forms the research focus of the material design department.

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)

© Nikolay Zotov, Department of Materials Design

Movement and annihilation of screw dislocations in bcc Nb simulated with molecular dynamics. The colors represent the area of tension.

Further Information

This picture showsBlazej Grabowski
Prof. Dr. rer. nat.

Blazej Grabowski

Head of Department

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