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MM: Fachverband Metall- und Materialphysik

MM 28: Topical Session Electron Theory III

MM 28.3: Topical Talk

Mittwoch, 16. März 2011, 16:15–16:45, IFW A

Hydrogen in metals, atomic defects in crystals, and wetting phenomena. - The benefit of using density functional theory — •Lothar Schimmele — Max-Planck-Institut für Metallforschung, Stuttgart, Germany

Examples from three different research areas will be discussed in order to demonstrate how ab-initio electron theory can contribute to a quantitative understanding of complex physical behaviour of materials if it is used in combination with theoretical models, statistical mechanics, and experiment.

For a proper description of hydrogen in solids quantum effects on the nuclear motion have to be included in the modelling. Some methods and simple results are presented.

In order to quantify, e.g., concentrations of atomic defects a statistical theory of defect equilibria is required.

Finally some ideas as to a systematic route from ab-initio investigations to a mesoscopic and macroscopic description of capillarity are presented.