The collective behavior of dislocations in reactor pressure vessel steel involves dislocation properties on different phenomenological scales. In the multiscale approach, adopted here, atomic simulations were used to provide input data for larger scale simulations. It was shown here how first-principles calculations could be used to describe the Peierls potential of screw dislocations, allowing for the validation of the empirical interatomic potential used in molecular dynamics simulations. The latter were used to compute the velocity of dislocations as a function of the applied stress and the temperature. The mobility laws obtained in this way were employed in dislocation dynamics simulations in order to predict properties of plastic flow, namely dislocation–dislocation interactions and dislocation interactions with carbides at low and high temperature.

Atomic and Dislocation Dynamics Simulations of Plastic Deformation in Reactor Pressure Vessel Steel. G.Monnet, C.Domain, S.Queyreau, S.Naamane, B.Devincre: Journal of Nuclear Materials, 2009, 394[2-3], 174-81