Microstructure evolution of irradiated tungsten: Crystal effects in He and H implantation as modelled in the Binary Collision Approximation

It is important to develop an understanding of the evolution of W microstructure the conditions the International Thermonuclear Experimental Reactor (ITER) as well as the DEMOnstration Power Plan (DEMO), and modelling techniques can be very helpful. In this paper, the Binary Collision Approximation of Molecular Dynamics as implemented in the Marlowe code is used to model the slowing down of atomic helium and hydrogen on tungsten in the 1-100 key range. The computed helium and Frenkel Pairs (FP) distributions are then used as input for the simulation of isochronal annealing experiments with an Object Kinetic Monte Carlo (OKMC) model. Parameterisation is discussed in a companion paper to this one. To model inelastic energy losses beyond the Lindhard regime, a new module has been implemented in the Marlowe code which is presented here, along with a discussion on various parameters of the model important in the modelling of channelled trajectories. For a given total inelastic stopping cross section, large differences in low energy channelling ranges are identified depending on whether inelastic energy loss is considered to be purely continuous or to also occur during the atomic collisions. In polycrystals, the channelling probability is shown to be significant over the whole range of slowing down energies considered. Channelling together with short replacement sequences has the effect of reducing the FP production efficiency by more than a factor two in polycrystalline as compared with an hypothetical structureless tungsten. This has a crucial effect on the helium isochronal desorption spectra predicted by the OKMC simulations. Those predicted with structureless tungsten are at variance with experiment, due to the overestimation of He trapping on the radiation induced defects. (C) 2010 Elsevier B.V. All rights reserved.