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Energy landscape of silicon tetra-interstitials using an optimized classical potential

Y. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, J. W. Wilkins

Physica Status Solidi B, 248, 2050–2055, (2011)

DOI: 10.1002/pssb.201147137

Download: BibTEX

Mobile single interstitials can grow into extended interstitial defect structures during thermal anneals following ion implantation. The silicon tetra-interstitials present an important intermediate structure that can either provide a chain-like nucleation site for extended structures or form a highly stable compact interstitial cluster preventing further growth. In this paper, dimer searches using the tight-binding (TB) model by Lenosky et al. and density functional calculations show that the compact ground-state Iα 4 and the I4-chain are surrounded by high-lying neighboring local minima. To furthermore explore the phase space of tetra-interstitial structures an empirical potential is optimized to a database of silicon defect structures. The minima hopping method combined with this potential extensively searches the energy landscape of tetra-interstitials and discovers several new low-energy I4 structures. The second lowest-energy I4 structure turns out to be a distorted ground-state tri-interstitial bound with a single interstitial, which confirms that the ground-state tri-interstitial may serve as a nucleation center for the extended defects in silicon.

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{"type":"article", "name":"y.du20119", "author":"Y. Du and T. J. Lenosky and R. G. Hennig and S. Goedecker and J. W. Wilkins", "title":"Energy landscape of silicon tetrainterstitials using an optimized classical potential", "journal":"Physica Status Solidi B", "volume":"248", "OPTnumber":"9", "OPTmonth":"9", "year":"2011", "OPTpages":"2050–2055", "OPTnote":"", "OPTkey":"Defects;embedded atom model; interatomic potentials; interstitials; ion implantation; silicon", "DOI":"10.1002/pssb.201147137"}
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