P. Grigorev

We have developed a new theoretical model for deuterium (D) retention in tungsten-based alloys on the basis of its being trapped at dislocations and transported to the surface via the dislocation network with parameters determined by ab initio calculations. The model is used to explain experimentally observed trends of D retention under sub-threshold implantation, which does not produce stable lattice defects to act as traps for D in conventional models. Saturation of D retention with implantation dose and effects due to alloying of tungsten with, e.g. tantalum, are evaluated, and comparison of the model predictions with experimental observations under high-flux plasma implantation conditions is presented.

The accumulation of deuterium implanted in tungsten is simulated within the framework of kinetic diffusion theory. The influence of the tungsten microstructure (dislocation density and impurity concentration) on the process of deuterium capture and accumulation is considered. It is established that, under the chosen irradiation conditions, deuterium accumulation in the near-surface region is determined by capture at defects formed during implantation. The deuterium concentration gradient, together with the material microstructure, determines its accumulation in tungsten. Variation in the dislocation density and impurity concentration does not affect the simulation results, which is, first, related to the fact that the model used does not contain alternative mechanisms for the formation and growth of vacancy clusters under the subthreshold irradiation mode. The simulation results are compared with experimental data, and ways of improving the model are discussed in order to explain the deuterium-saturation effect for high fluences (more than 10²³ m⁻²).

Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials' degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. As basic features we consider the relative lattice stability, elastic constants and point-defect properties. In addition, we also investigate extended lattice defects, namely: free surfaces, symmetric tilt grain boundaries, the 1/2〈1 1 1〉{1 1 0} and 1/2〈1 1 1〉 {1 1 2} stacking fault energy profiles and the 1/2〈1 1 1〉 screw dislocation core. We also provide the Peierls stress for the 1/2〈1 1 1〉 edge and screw dislocations as well as the glide path of the latter at zero Kelvin. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials.