Collision Cascade-Driven Evolution of Vacancy Defects in Ni-Based Concentrated Solid-Solution Alloys

Abstract: Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of alloying elements on the generation, recombination, and evolution of irradiation-induced defects. Molecular dynamics simulations were conducted for collision cascades at room temperature, spanning a range of primary knock-on atom energies from 1 to 10 keV. The investigation encompasses a series of model crystals, progressing from pure Ni to binary CSAs such as NiFe${20}$, NiFe, NiCr${20}$, and culminating in the more intricate NiFeCr${20}$ CSA. We observe that materials rich in chromium actively facilitate dislocation emissions and induce the nucleation of stacking fault tetrahedra in the proximity of nanovoids, owing to Shockley partial interactions. This result is validated by molecular static simulations, which calculate the surface, vacancy, and defect formation energies. Among various shapes considered, the spherical void proves to be the most stable, followed by the truncated octahedron and octahedron shapes. On the other hand, the tetrahedron cubic shape is identified as the most unstable, and stacking fault tetrahedra exhibit the highest formation energy. Notably, among the materials studied, NiCr${20}$ and NiFeCr$_{20}$ CSAs stood out as the sole alloys capable of manifesting this mechanism, mainly observed at high impact energies.