Bond-order potential for silicon

作者：Gillespie B A^*; Zhou X W; Murdick D A; Wadley H N G; Drautz R; Pettifor D G

来源：Physical Review B, 2007, 75(15): 155207.

DOI：10.1103/PhysRevB.75.155207

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 sigma and pi 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 beta-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.

• 出版日期2007-4