Material Sciences and Mechanics

Atomistic numerical simulations play an increasing role in mechanics and material sciences. Compared with quantum mechanical ab-initio calculations they permit to deal with much larger numbers of particles. With regard to macroscopic continuum methods they require less phenomenological assumptions. Particle methods close the gap between atomistic and macroscopic length scales and are indispensible in multiscale simulations for applications.

Interaction potentials

The atomistic interactions are described by potentials whose parameters only in a few cases could be determined by quantum mechanical ab-initio calculations with high precision. Their determination is therefore in the focus of our research. Alloys and interfaces in realistic models require complex potentials, which take regard of two or more atomic species. External influences to be treated are mechanical loads, temperature fields or combined effects, as they appear in nanoindentation, cutting, drilling and welding processes or in laser ablation.

Fracture, laser ablation, process simulation and strength

SFB 716 is investigating material aspects like fracture, laser ablation, process simulation and determination of strength. The materials studied are metals and oxides, where different modes of failure are observed.

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