Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials

M. Müller, P. Erhart, and K. Albe
Journal of Physics: Condensed Matter 19, 326220 (2007)
doi: 10.1088/0953-8984/19/32/326220

A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angular-dependent functional form allows a proper description of a large variety of bulk, surface and defect properties, including the Bain path, phonon dispersions, defect diffusivities and defect formation energies. By calculating Gibbs free energies of body-centred cubic (bcc) and face-centred cubic (fcc) iron as a function of temperature, we show that this potential is able to reproduce the transitions from alpha-iron to gamma-iron and delta-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron.