Abstract
Clustering and annihilation of atomic-scale bond defects dominate nucleation and evolution of submicron-scale extended interstitial defects in irradiated silicon. Molecular dynamics simulations reveal the role of the bond defect in the thermal evolution of extended defects and identify the atomistic evolution paths. Accurate density functional theory calculations establish formation energies, activation barriers, and electronic structures of the bond defect and its clusters, and extended interstitial defects.
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