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Molecular dynamics (MD) simulation of dislocation migration requiressemi-empirical potentials of the interatomic interaction. While there are manyreliable semi-empirical potentials for the bcc Fe, the number of the availablepotentials for the fcc is very limited. In the present study we tested threeEAM 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)]) fromliterature. It was found that the ABCH97 potential does not provide that thefcc phase is the most stable at any temperature. On the other hand, the fccphase 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 anytemperature. 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 theMB1 potential but the MB2 potential provides that the bcc phase is the moststable phase from the upper fcc-bcc transformation temperature, T_gamma-delta,to the melting temperature, Tm, and the fcc phase is the most stable phasebelow T_gamma-delta. This potential also leads to an excellent agreement withthe experimental data on the fcc elastic constants and reasonable stackingfault energy which makes it the best potential for the simulation of thedislocation migration in the fcc Fe among all semi-empirical potentialsconsidered in the present study. The MD simulation demonstrated that only theZFS18, MB1 and MB2 potentials are actually suitable for the simulation of thedislocation migration in the fcc Fe. They lead to the same orders of magnitudefor the dislocation velocities and all of them show that the edge dislocationis faster than the screw dislocation. However, the actual values of thedislocation velocities do depend on the employed semi-empirical potential.

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