Modellierungswerkzeuge auf verschiedenen Skalenebenben - vom Atom zum Bauteil.
modeling tools on different scales - atomistic to real component.
In order to gain an overall approach in material design several different techniques are used for analysis and simulation - from the quantum-mechanics Schrödinger equation in atomistic scale on the one hand up to the production of semi-finished goods on the other hand. A general aim is to find a way for a faster and more specific development of a new group of structural materials, therefore improving ab initio and other simulation tools and engineering methods. Three long-term goals are defined:
  • Development of a new method for material- and process-development based on ab initio calculations.
  • Materialdesign of a new class of structural materials with extraordinary property combinations.
  • Acceleration of development time and reduction of experimental efforts and complexity for material- and process-development.


Depending on specific questions the ab initio methods are supported by classical material development on the mesoscopic scale. Results from ab initio and other numerical calculations are experimentally validated. Modeling is achieved by “scale hopping” concentrating on the key-mechanisms of each scale. Finally results are combined on the basis of the stacking-fault-energy as a common factor.