ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Ab initio based multiscale modeling of advanced electronic, structural and biological materials

Date: 13.12.2010
Time: 1:00 p.m.
Place: Seminar "Aus Halbleiterphysik und Nanotechnologie", Montanunversität Leoben, Leoben, Austria

Jörg Neugebauer

The combination of accurate first principles calculations with mesoscopic/macroscopic thermodynamic or kinetic concepts has opened a new and highly successful route to study a broad range of materials science issues. This talk will briefly cover the fundamentals of this approach, discuss the accuracy and predictive power presently achievable, and give examples how this approach has been successfully employed in various areas of materials science such as alloy design for biomedical applications, the design of new growth modes for the epitaxial growth of nitride-based optoelectronic semiconductor devices, or to understand failure mechanisms in steel.

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