Computational Nanomechanics of Materials (former KIT Young Investigator Group)

“Exploring and exploiting the dynamics of defects for superior materials performance”

In materials science of structural materials the state of microstructure determines the materials behavior in processing (production) and during materials usage in devices. Additionally, the microstructures evolve dynamically as a results of defect nucleation, defect motion, and/or defect interaction. The group “Computational Nanomechanics of Materials” investigates materials behavior with computer simulations as inspiration for synchronized experiments. Central to us is the dynamics of extended defects in these dynamic microstructures; or put simple: “The mechanics of microstructures.”

Our approach

Our approach to materials behavior by computational materials science includes an interface to experiments to enable complementary insights and to utilize simulations as a predictive inspiration for novel experiments.

 (A) On microstructure level (mesoscale), we use molecular dynamics (MD) simulations on high performance computers (HPC) to simulate the dynamics of complete microstructure with atomistic resolution.
 (B) For the dynamics of single defects the focus is on the thermodynamics and kinetics of defect nucleation and defect motion. This also include 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.
 (C) 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 defect dynamics.

Research topics

Impurities and plastic deformation in bcc metals
Methods: MD, DFT and Nanoindentation
Deformation behavior and mechanisms in defect-scarce Au nanowires
Methods: MD, in-situ SEM, TEM
Grain boundary motion in extreme conditions and in nanomaterials
Methods: MD, TEM, shock loading
Plastic deformation of nanocrystalline metals
Methods: MD, in-situ diffraction, in-situ ACOM STEM