Rescaled potentials for transition metal solutes in α-iron

Abstract

We present semi-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 utilizing such relationships for the fundamental electronic properties of the solute to create multicomponent potentials for transition metal solutes in α-iron.

Keywords:

• Finnis–Sinclair
• semi-empirical potential
• transition metal solute
• iron
• rescaling
• multicomponent

Acknowledgement

We gratefully acknowledge support from the EU FP7 GETMAT programme.