Evaluation of a new bond-ordered potential for Si

The reliability and predictability of classical molecular dynamics simulations is based on the precision of the interatomic potential used. Because Si has such a great technological importance there is a clear need for more accurate potentials. Recently, a new bond-order potential has been developed [1] by modifying the well-known analytical form given by Tersoff. It has been shown that this potential can reproduce many structural and thermodynamic properties of diamond-structure Si, such as the elastic constants and the melting characteristics, and it is able to determine the cohesive energy and the lattice constants of other solid phases reasonably well [1,2]. Furthermore, the potential yields rather correct data on structure and thermodynamics of liquid and amorphous Si. [2].
In the present work the new bond-order potential is applied to investigate point defect energetics and kinetics as well as solid phase epitaxial recrystallization of amorphous Si. The structure and the formation energy of the most stable configurations of vacancies and self-interstitials are determined. The migration of point defects is simulated and the characteristic migration pathways are identified. A more comprehensive study on preparation and properties of amorphous Si than in [2] is performed, and the results are compared with available experimental data. Solid phase epitaxial recrystallization is simulated at different temperatures and the recrystallization rate is determined. The results on point defect properties and solid phase epitaxial recrystallization are compared with those obtained by the Stillinger-Weber and the Tersoff potential as well as with experimental data and results of first principle calculations. Finally, a comparison is made with available results determined by two other bond-order potentials which have been recently developed [3-6].

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