Regensburg 2007 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 25: Electronic properties II

MM 25.1: Talk

Wednesday, March 28, 2007, 14:45–15:00, H6

Valence-dependent Analytic Bond-order Potential for Transition Metals — •Ralf Drautz and David Pettifor — Department of Materials, Unversity of Oxford, Oxford, UK

An analytic interatomic bond-order potential (BOP) is presented that depends explicitly on the valence of the transition metal element [1]. This analytic potential predicts not only the structural trend from hcp to bcc to hcp to fcc that is observed across the non-magnetic 4d and 5d transition metal series, but also the different ferromagnetic moments of the alpha (bcc), gamma (fcc) and epsilon (hcp) phase of the 3d transition metal iron as well as the difference between the ferromagnetic and anti-ferromagnetic states. In addition, this new potential includes a correct description of alloy bonding within its remit. In this talk we discuss how the potential is derived from the tight-binding electronic structure and demonstrate that it may be regarded as a systematic extension of the second-moment Finnis-Sinclair potential to include higher moments.

[1] R. Drautz and D.G. Pettifor, Phys. Rev. B 74, 174117 (2006).