Collaborative Research Center 761


Steel Ab Initio: Designing Novel Ferric Materials Using Quantum Mechanics

Objectives and Methods


Within the Collaborative Research Center, researchers from RWTH Aachen University and from the Max-Planck-Institut für Eisenforschung (Max Planck Institute for Iron Research) are developing new iron-based materials, using a new approach: Applying ab-initio approaches to engineering tasks in the field of material technology, a new time- and cost-saving method for material design is created.

The investigations will focus on high-manganese steels (Fe-Mn-C), since the material properties of this class of structural materials are mainly influenced by their chemical composition. Already in an early stage of the project, ab initio calculations will deliver data and conclusions which will be used for phenomenological models.

In the long term, this approach will lead to a reduction in development time as well as costs. The fundamentals of thermodynamic, kinetic and mechanical effects will be determined, as they are crucial for the extraordinary potential in terms of strength and ductility of high manganese steels.

Experimental validation and technological conversion is carried out in parallel to the theoretical calculations. This approach includes the development of process technologies as well as an adaption of testing methods to the specific material group and its properties. It will be carried out by appyling scale-comprehensive modelling through "scale hopping" instead of a continuous process simulation.

Goals in Summary


Our short-term goals are as follows:

  • (Experimental manufacturing and characterisation of Fe-Mn-C-steels.
  • Usage of ab initio methods for the prediction of phase transitions and mechanism changes.
  • Quantification of the effect of chemical composition and temperature on the occurrence of strengthening mechanisms.

The long-term objectives of the Collaborative Research Centre are:

  • Development of a new method for material and process design based on initio calculations.
  • Acceleration of development time and reduction of effort through usage of "scale hopping".
  • Material design of a new class of structural materials.

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