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Session E33 - Multiscale Modeling of Materials II.
MIXED session, Tuesday morning, March 21
213B, MCC

## [E33.003] Stability of silicon interstitial defects: from point to extended defects.

Jeongnim Kim, Florian Kirchhoff, John W. Wilkins (Ohio State University)

Extended Si interstitial defects, induced by boron-ion-implantation, are believed to provide Si interstitials responsibile for the transient-enhanced-diffusion of boron during annealing processes. Experiments and simulations have suggested that extended-interstitial-defect growth occurs via Ostwald ripening process. The size-dependence of the energetics of interstitial clusters are the key to determining the temporal evolution of the mean size n and density of interstitial clusters. Our proposed trends in formation energies of n-interstitial defects are based on those of underlying structures -- interstitial chains. Using first-principle calculations and tight-binding simulations, we consider relevant interstitial defects: small clusters (n=2-5), chains, and planar 311 defects. Growth of larger and elongated rod-like \311\ defects in interstitial supersaturation condition is predicted based on the energetics trends proposed. The stable configurations found are: compact for small clusters, elongated for medium clusters and planar for large clusters.

Part E of program listing