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MM: Metall- und Materialphysik

MM 31: Symposium Materials Modelling I

MM 31.1: Fachvortrag

Donnerstag, 30. März 2006, 10:15–10:45, IFW A

Metallic nanoparticles: Challenging objects for computer simulations — •Karsten Albe — TU Darmstadt, Fachbereich Material- und Geowissenschaften, Petersenstr. 23, D-64287 Darmstadt

Metallic nanoparticles play an important role in many functional devices and can also be used as building blocks for nanocrystalline materials. Because of their finite size they exhibit peculiar structural, thermodynamic and functional properties that are not fully understood and in many cases difficult to reconcile with perceptions established for bulk materials. At this point computer simulations can serve as a valuable tool for gaining a better unterstanding of particle structure and properties as well as processing conditions. Although continuum models that include particle size as additional variable are applicable in some instances, atomic scale models appear to be the more appropriate choice for computer simulations of such finite objects. Nanoparticles, however, typically consist of several thousands of atoms and therefore are computationally too demanding for nowadays quantum mechanical methods. In this talk I will briefly present strategies how efficient, yet reliable, hamiltonians can be derived from first principles, that make atomic scale modelling feasible. Then a number of results obtained from molecular dynamics simulations on nanoparticle formation in the gas phase and nanoparticle-surface interactions will discussed. Finally, I will show lattice Monte-Carlo simulations that help to gain insights into the thermodynamics and kinetics of binary nanoalloys.