Self-interstitial clusters in radiation damage accumulation: coupled molecular dynamics and metadynamics simulations

Rearrangement of interstitial defects in alpha-Fe under extreme condition

“…In the second set of simulations, we explore the stability and the role of C15 clusters observed in FPA simulations. To do so, we partly follow recent works done by Monasterio et al [41] for investigating the swelling induced by SIAs clusters in iron. We introduce single interstitials one after the other (up to 500 interstitials) with a time interval of 1 ps, in the vicinity of preexistent C15 clusters.…”

“…In addition to these integrated simulations, we rationalize our observations by applying dedicated calculations involving single C15 cluster. In this regard, we introduce SIAs only (without the counterdefect, vacancy) close to C15 clusters of different sizes, in a similar manner as performed recently by Monasterio et al [41] and taking advantage of previous estimations [6]. Combination of both types of simulations allows us to provide a new route for the nucleation of <100> loops along with insights on formation and stability of C15 clusters as explained below.…”