Temperature-accelerated tight-binding molecular dynamics simulations show that self-interstitial clusters formed from two and three defects are mobile species. In particular, the di-interstitial (I2) cluster is found to diffuse nearly as fast as the single self-interstitial (dumbbell) over a wide temperature range. In particular, at room temperature I2 is found to diffuse at a rate similar to the dumbbell, thus making an important contribution to silicon self-diffusion at temperatures relevant for silicon bulk processing. The simulations also reveal the atomistic mechanisms responsible for the defects’ mobility, showing that the I2 cluster must be promoted to a metastable state in which it executes several diffusive events before decaying to a new ground-state configuration equivalent to the initial one.

Diffusion of small self-interstitial clusters in silicon: Temperature-accelerated tight-binding molecular dynamics simulations

COLOMBO, LUCIANO
2005

Abstract

Temperature-accelerated tight-binding molecular dynamics simulations show that self-interstitial clusters formed from two and three defects are mobile species. In particular, the di-interstitial (I2) cluster is found to diffuse nearly as fast as the single self-interstitial (dumbbell) over a wide temperature range. In particular, at room temperature I2 is found to diffuse at a rate similar to the dumbbell, thus making an important contribution to silicon self-diffusion at temperatures relevant for silicon bulk processing. The simulations also reveal the atomistic mechanisms responsible for the defects’ mobility, showing that the I2 cluster must be promoted to a metastable state in which it executes several diffusive events before decaying to a new ground-state configuration equivalent to the initial one.
Self-diffusion; Silicon; Accelerated molecular dynamics
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/21301
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