Dresden 2006 – wissenschaftliches Programm

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MM: Metall- und Materialphysik

MM 31: Symposium Materials Modelling I

MM 31.5: Fachvortrag

Donnerstag, 30. März 2006, 12:15–12:45, IFW A

Bond-Order Potentials: Bridging the electronic-atomistic modeling hierarchies in materials science — •Ralf Drautz and David Pettifor — Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

Quantum mechanical ab-initio methods are restricted to small numbers of atoms. Classical interatomic potentials, such as Tersoff, embedded atom (EAM), or Finnis Sinclair (FS) can simulate large numbers of atoms but their empirical character can render them inaccurate. In this talk we outline the derivation of interatomic bond-order potentials (BOPs) for sp-valent systems and d-valent transition metals by two well defined approximations within density functional theory. The resulting BOPs include a systematic variation of the bond order with valence [1] and are therefore applicable to a wide range of sp-valent and non-magnetic d-valent multicomponent systems. We demonstrate that the BOPs contain the Tersoff and EAM/FS potentials at the lowest order of approximation. [1] Drautz et al., Phys. Rev. B 72, 144105 (2005).