A comparative study of primary damage state in Ni and NiCr/NiFe with a model grain boundary structure

A Arjhangmehr and SAH Feghhi, COMPUTATIONAL MATERIALS SCIENCE, 151, 1-13 (2018).

DOI: 10.1016/j.commatsci.2018.04.053

The interaction of displacement cascades with atomic interfaces, specifically grain boundaries (GBs) is of great importance in design and development of radical advanced Ni-based super alloys with self-healing capabilities for future fission reactors. In this work, pure Ni and NiCr (with 5, 10, 15 and 20 at.% Cr content) and NiFe (with 5, 10 and 5 at.% Fe content) alloys with symmetric tilt Sigma 5 1 0 0 (0 (1) over bar 3)theta = 37 degrees GBs are used as model structures to study the influence of Cr and Fe on the primary and long-term radiation response of Ni-based alloys with microstructures. Molecular dynamics is used in simulating the primary damage event and the continuous ion bombardments in NiCr/NiFe structures to qualitatively represent the severe irradiation condition expected in next-generation fission reactors. In general, we observe that the GBs in "pristine" and "damaged" (similar to after being continuously bombarded) forms preferentially absorb radiation-produced interstitials both Ni and Cr/Fe, over vacancies which results in accumulation and clustering of immobile vacancies in the grain interiors. The presence of Cr and Fe does not significantly affect the sink properties of our model GB and therefore, does not change the clustering behavior of excess vacancies in the bulk grains on picosecond (ps) timescale. The only evident phenomenon is a notable variation in the energetics and probably kinetics of point defects that slightly changes the evolution pattern of displacement cascades in the damage regions on ps timescale. The GB roughening incident is also observed in both Ni and NiFe/NiCr alloys during irradiation. In alloys with GBs, we also analyzed changes in the short range order parameter of irradiated structures. Our results indicate that in the primary event of radiation damage, a single bombardment is not enough to induce any trend in ordering or disordering of Cr and Fe solutes; in a prolonged irradiation, on the other hand, MD results reveal a very weak tendency of solutes to diffuse toward each other, although we did not observe any obvious Cr or Fe clustering in any of the performed displacement cascade simulations. Eventually, on ps timescale, we conclude that the Cr and Fe solutes contribute in enhancement of radiation tolerance of binary alloys in similar ways as Ni atoms do; but further details about the diffusion mechanisms of solutes on a longer timescale is essentially required to have more accurate predictions from a radiation damage perspective.

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