A comprehensive atomistic study of self-interstitial aggregation in crystalline silicon was presented. Here, large-scale parallel molecular dynamics simulations were used to generate time-dependent views into the self-interstitial clustering process, which was important during post-implant damage annealing. The effects of temperature and pressure on the aggregation process were studied in detail and found to generate a variety of qualitatively different interstitial cluster morphologies and growth behavior. In particular, it was found that the self-interstitial aggregation process was strongly affected by hydrostatic pressure. {111}-oriented planar defects were found to be dominant under stress-free or compressive conditions while {113} rod-like and planar defects were preferred under tensile conditions. Moreover, the aggregation pathways for forming the different types of planar defect structures were found to be qualitatively different. In each case, the various cluster morphologies generated in the simulations were found to be in excellent agreement with structures previously predicted from electronic-structure calculations and observed experimentally by electron microscopy. Multiple empirical interatomic potential models were employed and found to provide generally similar results leading to a fairly consistent picture of self-interstitial aggregation. In a companion article, a detailed thermodynamic analysis of various cluster configurations was employed to probe the mechanistic origins of these observations.

Detailed Microscopic Analysis of Self-Interstitial Aggregation in Silicon. I. Direct Molecular Dynamics Simulations of Aggregation. S.S.Kapur, T.Sinno: Physical Review B, 2010, 82[4], 045205