ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Bond-order potential for silicon

B. A. Gillespie, X. W. Zhou, D. A. Murdick, H. N. G. Wadley, R. Drautz, D. G. Pettifor.

Physical Review B, 75, 155207,1-10, (2007)

The tight-binding description of covalent bonding is used to propose a four-level, bond-order potential for elemental silicon. The potential addresses both the σ and π bonding and the valence of this sp -valent element. The interatomic potential is parametrized using ab initio and experimental data for the diamond cubic, simple cubic, face-centered-cubic, and body-centered-cubic phases of silicon. The bond-order potential for silicon is assessed by comparing the predicted values with other estimates of the cohesive energy, atomic volume, and bulk modulus for the β -Sn, bc8, st12, and 46 clathrate structures. The potential predicts a melting temperature of 1650 ± 50 K in good agreement with the experimental value of 1687 K. The energetics of various high-symmetry point defect structures and the structure and energetics of small silicon clusters are investigated. The potential also provides a robust description of surface reconstructions; it notably predicts with high fidelity the surface formation energy of the (111) 7x7 dimer adatom stacking fault configuration.

Keyword(s): Molecular-dynamics simulation; scanning-tunneling-microscopy; total-energy calculations; wave basis-set; structural-properties; atomic-structure; clusters; surfaces; growth; semiconductors
DOI: 10.1103/PhysRevB.75.155207
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