Berlin 2008 – wissenschaftliches Programm

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SYMS: Symposium Modern developments in multiphysics materials simulations

SYMS 2: Modern developments in multiphysics materials simulations II - Poster (joined by SYEC posters)

SYMS 2.8: Poster

Donnerstag, 28. Februar 2008, 18:30–19:30, Poster F

Valence dependent analytic bond-order potential including magnetism — •Ralf Drautz and David Pettifor — Department of Materials, University of Oxford, Oxford, United Kingdom

We recently derived an analytic interatomic bond-order potential (BOP) that depends explicitly on the valence of the transition metal element [1]. This analytic potential predicts the structural trend from hcp → bcc → hcp → fcc that is observed across the non-magnetic 4d and 5d transition metal series. In this talk we discuss how the analytic BOP may be extended to include magnetic contributions to the binding energy. We show that the resulting magnetic potential describes the experimental trend from antiferromagnetism to ferromagnetism across the 3d transition metal series.

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