Interstitial clustering in Si was investigated using a hierarchy of atomistic approaches: the tight binding molecular dynamics, the molecular dynamics based on environment dependent interatomic potentials and a lattice kinetics Monte Carlo code. The model implemented in the lattice kinetics Monte Carlo code reproduced the energetic derived by means of molecular dynamics calculations. The modalities of elementary kinetic steps were tested using environment dependent interatomic potentials. Kinetics, simulated by lattice kinetics Monte Carlo, showed a peculiar evolution pathway characterized by quite well defined phases. The nucleation phase was dominated by clusters containing few interstitials in a over coordination state. In dependence on thermodynamic constrain, droplets form which store was in more adjacent compact clusters. Droplets formation favors was organization in <110> elongated chain.

A Multi-Scale Atomistic Study of Interstitial Agglomeration in Crystalline Si. A.La Magna, S.Coffa, S.Libertino, L.Brambilla, P.Alippi, L.Colombo: Nuclear Instruments and Methods in Physics Research B, 2001, 178[1-4], 154-9