Public Physic Colloquium in the Winter Terms 2011/2012 in Münster
Place:     Germany, 48149 Münster, Wilhelm-Klemm-Str. 10, IG I, HS 2
Time:     Thursday, 12.01.2012  16:00 h c.t.
Colloquium Coffee at 15:45 h  at the Lecture Hall

Ab initio guided materials design: Concepts, prospects and challenges

Prof. Dr. Jörg Neugebauer, Max-Planck-Institut für Eisenforschung GmbH, Computational Materials Design

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 the complexity of advanced engineering materials. Key to these studies is the accurate determination of the r-modynamic properties, with the free energy being the central quantity. In the talk recently developed co n-cepts connecting high convergence density-functional theory calculations with efficient sampling strategies will be shown to allow an unbiased and accurate determination of all relevant contributions of the free energy. The flexibility and the predictive power of this approach will be discussed for examples relevant to the design and understanding of modern high strength steels and light-weight alloys.

Einladender: Prof. Dr. G. Schmitz

Im Auftrag der Hochschullehrer des Fachbereichs Physik

Prof. Dr. Sergej Demokritov