Rescaled potential for transition metal solutes in a-iron

TL;DR

This paper develops empirical potentials for dilute transition metal solutes in a-iron, enabling large-scale molecular dynamics simulations by relating rescaling parameters to electronic properties.

Contribution

It introduces a rescaling technique to adapt existing iron potentials for transition metal solutes based on first principles trends.

Findings

Rescaling parameters correlate with principal quantum number and d electron count.

Potential suitable for billion-atom molecular dynamics simulations.

Empirical potentials accurately represent solute-iron interactions.

Abstract

We present empirical potentials for dilute transition metal solutes in a-iron. It is in the Finnis-Sinclair form and is therefore suitable for billion atom molecular dynamics simulations. First principles calculation shows that there are clear trends across the transition metal series which enable us to relate the rescaling parameters to principal quantum number and number of d electrons. The potential has been developed using a rescaling technique to provide solute-iron and solute-solute interactions from an existing iron potential.