VEKTRA - Virtual development of ceramic and composite materials with tailored transport properties

For effective and rapid material research numerical simulations are widely used. Of main interest in VEKTRA are transport properties of ceramics and composite materials with customized thermal and electrical transport properties. Applications include ceramic heat insulation layers, fuel cells, gas separation membranes, thermo electrical generators and even LEDs. Transport properties are are in complicated ways dependent on the crystal structure as well as on the micro structure of materials. Therefore a complete multi scale simulation approach is necessary for tailoring of those materials. In the multi scale modelling approach, features of systems are calculated on their own characteristic length scale. From this, effective properties are obtained, that permit the modelling of larger systems. Well tested codes for the distinct simulation methods already exist. Available simulation methods for different length scales range from quantum mechanical approaches (DFT), statistical physics (MD, ab initio MC, Green-Kubo formalism) to continuum methods like the Effective Medium Approach or FEM simulations of macroscopic properties. As they were developed independently, there are no standardized ways for data exchange between different scales of modelling yet.

Goals and Tasks (computational part)

  •     development of an integrated set of user friendly tools for virtual optimization of materials and processes, targeted to the complete value added chain, including industrial and academic research
  •     performance analysis of existing applications (commercial and free)
  •     utilization of GRID components for a distributed workflow engine for multi scale simulations at different sites

Partners

  • Siemens AG, München
  • OSRAM OS GmbH, Regensburg
  • Fraunhofer Institute for Physical Measurement
  • Institute for Materials Science, TU Dresden
  • Fritz-Haber-Institut der MPG, Berlin
  • Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
  • Micropelt GmbH

FUNDING

BMBF

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Last modified: Sep 07, 2016