Thermodynamic processes of si-interstitial clusters

2001 
Structural and dynamical properties of silicon interstitial defects are extracted from extensive atomistic simulations using ab initio total energy calculations. With increasing number of interstitials, the stable defect shape evolves from compact to chain-like to rod-like. The rodlike {l_brace}311{r_brace} defect, formed from (011) interstitial chains, is stabilized as it grows, elongating in the chain direction. We utilize new accelerated dynamics algorithms based on the parallel-replica method and reliable empirical potentials to efficiently explore large configurational space involving many degrees of freedom. We evaluate the empirical potentials that have been widely used for bulk silicon in light of the energetic and structural properties of interstitial defects.
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