Statistical analysis of the interaction between irradiation-induced defects and triple junctions

Abstract

By using a generalized, spatially resolved rate theory, we systematically studied the irradiation-induced diffusion and segregation of point defects near triple junctions. Our model captured not only the formation, growth, and recombination of point defects but also the interaction of these defects with pre-existing defects. We coupled the stress field of the triple junction with defect diffusion via a modified chemical potential. The residual stress fields of grain boundaries and triple junctions are modeled via disclination mechanics theory. By assessing the behavior of 144 triple junctions with vacancy and interstitial defects, we correlated defect-sink efficiencies with key characteristics of triple junctions. For vacancies, the geometric configuration of triple junctions dominated sink efficiency, suggesting that equiaxed grains would resist the accumulation of vacancies more than elongated grains. For interstitials, the sink density of the grain boundaries composing the triple junctions dominated sink efficiency. Hence, the interstitial concentration may be managed by adjusting the structure of the grain boundaries. Overall, we illustrated the complex coupling between pre-existing defects and radiation-induced defects through interaction of their stress fields. This theoretical framework provides an efficient tool to rapidly assess defect management in microstructures.

Atomistic modeling of radiation damage in crystalline materials

“…Length and time scales depend on the scaling of order parameter with diffusion coefficients. The PF method has been used to model irradiation induced phenomena [55][56][57][58][59][60], especially radiation induced segregation. The PF methods often rely on atomistic methods for parameterization of data such as defect formation energies, diffusion coefficients and displacement damage details such as ν(T ) as discussed in the introduction.…”