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