Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations

MGD Cuppari and RGA Veiga and H Goldenstein and JE Silva and CS Becquart, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 38, 185-194 (2017).

DOI: 10.1007/s11669-017-0524-0

The stability of the body- and face-centered cubic lattices corresponding to the alpha and gamma phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Muller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc -> fcc and fcc -> bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used.

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