Overview of the RPV-2 and INTERN-1 packages: From primary damage to microplasticity

In the framework of the European project PERFECT, four multiscale simulation packages dedicated to the prediction of evolution of material properties were developed. Among them, the RPV-2 and INTERN-1 are two simulation sequences of similar structure dealing with radiation damage in the reactor pressure vessel and the reactor internal structures, respectively. Both start at the atomic scale, where the neutron spectrum of the specified reactor is used to determine the energy distribution of the primary knocked-on atoms (PKA). A database of molecular dynamics results is then used to integrate the instantaneous production of defect clusters resulting from the displacement cascades initiated by each PKA. Depending on the type of calculation chosen to model long-term diffusion and reactions of defect clusters, precipitates and mixed-clusters, this primary damage enters either in rate equations or in Object Kinetic Monte Carlo simulations. The later correspond to a more accurate (but also more computationally demanding) physical model for diffusion as positions of objects on a lattice are explicitly treated. Finally, the increase of critical resolved shear stress is estimated from these cluster distributions either using an analytical model, taking into account the self and mutual dipole interactions of dislocations pinned on randomly dispersed unshearable obstacles, or by simulating the glide of a single dislocation line in its main slip system. Dislocation dynamics simulations were already used to validate some of the assumptions of the latter models, and will be fully integrated in the next versions of the packages.