A study was made of the minimized atomistic model and the evolution of predominant BmIn clusters during B diffusion using kinetic Monte Carlo techniques. Clusters generated after ion implantation played a decisive role in enhanced B diffusion in the tail region but were immobile in the peak region. The present minimal atomistic model, based upon the simple continuum model and the simple atomistic model, took the smallest number of intermediate clusters into account as well as predominant clusters for the evolution path of interstitial clusters during B diffusion. It was found that intermediate clusters such as B2I3 and B3I3 played a significant role during the evolution of clusters, despite the fact that the lifetimes of the corresponding intermediate clusters were relatively short due to low binding energies. Using the simulation results, the main evolution path of predominant clusters from B2I to B3I during thermal annealing in the minimized atomistic model was found. The investigation revealed that the density of BI2 clusters increased at the beginning of annealing, while the density of B3I increased at a later stage.

Minimized Atomistic Model and Main Evolution Path for Dominant BmIn Clusters in Boron Diffusion. J.H.Yoo, C.O.Hwang, T.Won: Molecular Simulation, 2009, 35[9], 714-8. See also: Molecular Simulation, 2005, 31[12], 817-24 and Journal of the Korean Physical Society, 2006, 49, S784-9