Effect of grain boundaries on the helium degradation mechanisms of alloy 800H: A molecular dynamics study

Alloy 800H is currently used as structural material in light-water cooled nuclear reactors, and it is also considered as candidate materials for various advanced reactor designs. Under operation, the exposure of alloy 800H to neutron irradiation results in the formation of helium (He), mainly from Ni by the transmutation reaction (n, α). In this work, we present a molecular dynamics (MD) simulation study of the behavior and effects of He on the microstructure and mechanical properties of alloy 800H. Our results show that the population of clusters made of 5 to 9 He atoms is nearly constant throughout the simulation time (10 ns), while the population of larger clusters increases as the simulation time increases. The growth of clusters is controlled by either the dissociation and diffusion of smaller clusters towards nearby larger clusters or the merging of larger clusters initially located nearby to each other. A significant accumulation of He is observed at the grain boundaries (GB), while a depletion zone is found at the neighboring regions. As a result, the density of He cluster is significantly higher at the GBs as compared to the intra-granular regions. The nucleation and growth of He clusters also results in the formation of Frenkel pairs (FP), whose associated self-interstitial atoms (SIA) agglomerate into interstitial clusters in the alloy 800H matrix. As a consequence, dislocation segments, mostly of the Shockley type, are generated in the microstructure, and often located next to He clusters. The combination of the aforementioned defect structures and the high density of He clusters at the GBs results in a substantial degradation of the mechanical properties of alloy 800H single crystal and bicrystals.