New potentials for multiscale simulations of liquid metals

Abstract

We present the technique and results for finding norm-conserving pseudopotentials and EAM potentials that can be used to recover atomic and electronic structure of liquid iron at and above the melting point. Pseudopotentials were found by minimizing the energy differences of our results with all-electron reference methods; EAM potentials — by the modified hybridization method proposed earlier by Belashchenko. We show that these potentials are at least as accurate in describing liquid iron as the established potentials in the field.