Events
Place: Ψk (Psi-k) Conference 2010, Berlin, Germany
Jörg Neugebauer
Blazej Grabowski
Fritz Körmann
Alexey Dick, Düsseldorf, Germany
Martin Friák, Department of Computational Materials Design, MPIE Max Planck Institut für Eisenforschung GmbH, Düsseldorf, Germany
Tilmann Hickel
The combination of accurate first principles calculations with mesoscopic/macroscopic thermodynamic
and/or kinetic concepts has quickly advanced in the past few years and allows now to tackle even
complex engineering systems such as polycrystals or steels. Key to these studies is the highly accurate
determination of free energies and surfaces. In the first part of the talk it will be shown how efficient
sampling strategies together with high convergence density functional
theory calculations allow an
accurate determination of all relevant temperature dependent free energy contributions such as
electronic, harmonic, anharmonic, magnetic and structural excitations. Using these results to construct
coarse grained models stability issues and mechanical properties of various alloys have been computed.
The flexibility and the predictive power of this approach will be discussed in the second part of the talk
for a few examples: Martensitic transitions in magnetic shape memory alloys, the design of novel light
weight alloys, failure mechanisms in novel steels and unraveling design principles in biological structural
materials.
