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Citation: M. Müller, P. Erhart, and K. Albe (2007), "Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials", Journal of Physics: Condensed Matter, 19(32), 326220. DOI: 10.1088/0953-8984/19/32/326220.
Abstract: 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 α-iron to γ-iron and δ-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron.

Date Created: October 5, 2010 | Last updated: June 09, 2022