Rescaled potentials for transition metal solutes in α-iron

Derek Hepburn (1) , Graeme Ackland (1, 1) , Pär Olsson (2)

1 SUPA School of Physics and Astronomy [Edinburgh]
2 EDF R&D MMC - Matériaux et Mécanique des Composants

We present empirical potentials for dilute transition metal solutes in α-iron. They are in the Finnis-Sinclair form and are therefore suitable for billion atom molecular dynamics simulations. The potentials have been developed using a rescaling technique to provide solute-iron and solute-solute interactions from an existing iron potential. By fitting to first principles calculations, which show clear trends in the properties of transition metal solutes in iron across the series, we find trends in the rescaling parameters which we model using simple functions of the occupancy of the d-electron band. We comment on the possibility of utilising such relationships to create multi-component potentials for transition metal solutes in α-iron.

Mots clés: Physical Sciences

Derek Hepburn, Graeme Ackland, Pär Olsson. Rescaled potentials for transition metal solutes in α-iron. Philosophical Magazine, 2009, 89 (34-36), pp.3393-3411. ⟨10.1080/14786430903292381⟩. ⟨hal-00541683⟩