Research report 2007 - Max-Planck-Institut für Eisenforschung GmbH

Multiscale simulation of materials through the combination of quantum mechanics, continuum theory, and experiment

Raabe, Dierk; Neugebauer, Jörg

Computergestütztes Materialdesign (Prof. Neugebauer) (Prof. Dr. Jörg Neugebauer)
MPI für Eisenforschung GmbH, Düsseldorf

Mikrostrukturphysik und Umformtechnik (Prof. Raabe) (Prof. Dr.-Ing. Dierk Raabe)
MPI für Eisenforschung GmbH, Düsseldorf

We present a new strategy for the theory-guided bottom up design of novel materials. The approach is based on the combination of ab initio simulations for providing detailed computational guidance in selecting suited thermodynamic systems with experimental verification. The new theory-based design procedure is outlined using as an example of a set of Ti-based materials for biomedical applications.

For the full text, see the German version.

Go to Editor View