Development of interatomic potential appropriate for simulation of dislocation migration in fcc Fe

TL;DR

This study evaluates existing interatomic potentials for fcc Fe in molecular dynamics simulations, develops two new potentials, and identifies the most suitable for simulating dislocation migration.

Contribution

The paper introduces two new EAM potentials for fcc Fe that improve phase stability and match experimental elastic constants, enhancing dislocation migration simulations.

Findings

MB2 potential stabilizes bcc phase below T_gamma-delta

MB2 matches experimental elastic constants

ZFS18, MB1, MB2 suitable for dislocation migration simulation

Abstract

Molecular dynamics (MD) simulation of dislocation migration requires semi-empirical potentials of the interatomic interaction. While there are many reliable semi-empirical potentials for the bcc Fe, the number of the available potentials for the fcc is very limited. In the present study we tested three EAM potentials for the fcc Fe (ABCH97 [Phil. Mag. A, 75, 713-732 (1997)], BCT13 [MSMSE 21, 085004 (2013)] and ZFS18 [J. Comp. Chem. 39, 2420-2431 (2018)]) from literature. It was found that the ABCH97 potential does not provide that the fcc phase is the most stable at any temperature. On the other hand, the fcc phase is always more stable than the bcc phase for the BCT13, ZFS18 potentials. The hcp phase is the most stable phase for the BCT13 potential at any temperature. In order to fix these problems we developed two new EAM potentials (MB1 and MB2). The fcc phase is still more stable than the bcc phase for the MB1 potential but the MB2 potential provides that the bcc phase is the most stable phase from the upper fcc-bcc transformation temperature, T_gamma-delta, to the melting temperature, Tm, and the fcc phase is the most stable phase below T_gamma-delta. This potential also leads to an excellent agreement with the experimental data on the fcc elastic constants and reasonable stacking fault energy which makes it the best potential for the simulation of the dislocation migration in the fcc Fe among all semi-empirical potentials considered in the present study. The MD simulation demonstrated that only the ZFS18, MB1 and MB2 potentials are actually suitable for the simulation of the dislocation migration in the fcc Fe. They lead to the same orders of magnitude for the dislocation velocities and all of them show that the edge dislocation is faster than the screw dislocation. However, the actual values of the dislocation velocities do depend on the employed semi-empirical potential.