The interactions between rhenium and interstitial-type defects in bulk tungsten: A combined study by molecular dynamics and molecular statics simulations

Tungsten (W) and W-based alloys are the leading candidates for plasma-facing materials (PFMs) in future fusion reactors. However, the high energy neutrons generated in fusion reactions not only result in cascade damages but also cause W transmutation. Both the irradiation defects and transmutation products, mainly rhenium (Re), have serious effects on the service behaviors of W PFMs. In this work, we have systematically investigated the interaction between Re and the self-interstitial atoms, self-interstitial clusters and 1/2 interstitial dislocation loops in bulk W using molecular dynamics and statics simulations. It is found that there is a strong attractive interaction between an interstitial W atom and a substitutional Re atom, forming a Re–W dumbbell that migrates 3-dimentionally due to the low migration and rotation energies. The small SIA clusters strongly bind with both the substitutional Re atoms and an interstitial Re atom (Re–W mixed dumbbell), thus decreasing the mobility of these clusters. The strong attractive interaction between a Re atom and a 1/2 interstitial dislocation loop occurs when the Re atom is located at the core of the loop, and also, their interaction distance along direction is large. The mobility of the 1/2 interstitial dislocation loop decreases progressively with increasing Re concentration. •An optimized W–Re empirical potential has been developed.•The interactions between Re and interstitial defects and dislocation loops in W have been systematically investigated.•There is a strong attractive interaction between Re atoms and interstitial-type defects.•The presence of Re atoms reduces the mobility of the self-interstitial clusters and 1/2 interstitial dislocation loops.