Research
Exploring and exploiting defects for superior materials performance to enable resourceful engineering and to explore new technologies.
Overview
In advanced engineering materials, the state of microstructure determines the material’s behaviour in processing (production) and during materials usage in devices. Additionally, the microstructure evolves dynamically as a result of its constituent objects (i.e., defects or imperfections), which nucleate, move and interact on multiple time and length scales.
We investigate materials behaviour and engineer materials with computer simulations. Central to us is the dynamics of extended defects in these dynamic microstructures, or in a materials engineering perspective, we want to have a rational materials engineering with defects.
Our approach to materials behaviour by computational materials’ science includes an interface to experiments to enable complementary insights and to utilize simulations as a predictive inspiration for novel experiments. The predictability of our simulation approach roots in parameter-free models and approaches by a sensible combination of multiscale simulation methods and theory addressing different aspects of engineering materials.
Topics
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Interaction of defects
On the microstructure level (mesoscale), we use molecular dynamics (MD) simulations on high-performance computers (HPC) to simulate the dynamics of complete microstructure with atomistic resolution.
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Dynamics of defects
For the dynamics of single defects, the focus is on the thermodynamics and kinetics of defect nucleation and defect motion. This also includes sophisticated models and simulations methods to explore the rare-event dynamics of thermally activated processes to reach with atomistic fidelity time scales, which approach experimentally relevant regimes.
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Chemistry of defects
With the focus on static properties of defects in chemical different environments with ab-initio (Density Functional Theory) simulations methods, we predict alloying trends for the properties related to the defects’ thermodynamics and kinetics.