Regensburg 2007 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 20: Poster session

MM 20.25: Poster

Dienstag, 27. März 2007, 14:45–18:00, Poster C

Analytical bond order potential for bcc and fcc iron - comparison with established EAM potentials — •Michael Müller, Paul Erhart, and Karsten Albe — TU Darmstadt. Institut für Materialwissenschaft, FG Materialmodellierung, Petersenstr. 23, D-64287 Darmstadt

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 bcc and fcc iron as a function of temperature, we show that this potential is able to reproduce the transitions from alpha-iron to gamma- and delta-iron before the melting point. The results are compared to four widely used embedded atom method potentials for iron.