Molecular dynamics simulation was one of the most useful methods to model defect generation and subsequent change in mechanical properties in material that will suffer irradiation in the future fusion reactors. This work was aimed at showing the influence of the empirical interatomic potential for the Fe–Fe interaction on the simulated shearing of α-Fe containing one edge dislocation interacting with one nanometric void sitting on its glide plane. The recent potentials derived by Ackland et alia, Mendelev et alia and Dudarev–Derlet were used to identify critical parameters. The stress–strain responses were obtained under imposed strain rate and at 10 to 700K at constant volume. It appeared that different potentials gave different strengths and rates of decrease of obstacle strength with increasing temperature. Results were analyzed in terms of dislocation core structure and thermal expansion. Implications for the choice of the potential were given.

Effect of Interatomic Potential on the Behavior of Dislocation-Defect Interaction Simulation in α-Fe. S.M.Hafez Haghighat, J.Fikar, R.Schäublin: Journal of Nuclear Materials, 2008, 382[2-3], 147-53