Fast Diffusion Mechanism of Silicon Tri-interstitial Defects

Details Fast Diffusion Mechanism of Silicon Tri-interstitial Defects Fast Diffusion Mechanism of Silicon Tri-interstitial Defects

2005-03-18

arxiv.org/abs/cond-mat/0503479v2

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.72.241306

We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective displacement, involving both translation and rotation, of five atoms in a screw-like motion along $[111]$ directions. The elucidation of this pathway demonstrates the utility of combining tight-binding molecular dynamics with \textit{ab initio} density functional calculations to probe diffusion mechanisms. Using density functional theory to obtain diffusion barriers and the prefactor, we calculate a diffusion constant of $ 4 \cdot 10^{-5} \exp (- 0.49 {\rm eV} / k_{B} T) {\rm cm^2/s} $. Because of the low diffusion barrier, $I_{3}^{b}$ diffusion may be an important process under conditions such as ion implantation that creates excess interstitials, hence favoring formation of interstitial clusters.

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