Development of an interatomic potential for phosphorus impurities in iron

TL;DR

This paper develops a specialized interatomic potential for phosphorus in iron, based on ab initio data, to study radiation damage and defect behavior in iron with phosphorus impurities.

Contribution

It introduces a new interatomic potential tailored for phosphorus in iron, addressing transferability issues and focusing on radiation damage simulations.

Findings

P significantly influences point defect migration.

The potential enables more accurate modeling of phosphorus effects in iron.

Preliminary MD shows phosphorus impacts defect dynamics.

Abstract

We present the derivation of an interatomic potential for the iron phosphorus system based primarily on {\it ab initio} data. Transferrability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.