Molecular dynamics study of interstitial He clusters in nickel

This study presents a molecular dynamics analysis focusing on the behavior of interstitial helium (He) clusters in nickel (Ni), examining their formation, stability, and migration energetics. Consistent with previous research, we found that the binding energies of interstitial helium within a helium cluster are positive and increase with the cluster size, indicating a preference for helium atoms to cluster together. However, our findings also reveal that while the formation energy increases monotonically with cluster size, the increase in binding energy is non-monotonic. Importantly, small He clusters were observed to be thermally unstable at reactor operational temperatures (approximately 600 K), with the He₂ cluster exhibiting instability even at room temperature. With a binding energy of 0.49 eV for a He₄ cluster, we hypothesize that for helium bubbles to form via homogeneous nucleation (i.e., through trap mutation) at reactor operating temperatures, the helium concentration must be high enough to facilitate the formation of helium clusters of at least size 4 or larger. As expected, interstitial helium and small helium clusters are highly mobile. This mobility was observed not only at room temperature but also at temperatures as low as approximately 200 K. Furthermore, the mean squared displacement method has been utilized to determine the migration barriers and the corresponding prefactors for clusters ranging from He₁ to He₆