Application of the Tersoff interatomic potential to pressure-induced polyamorphism of silicon

Molecular-dynamics simulations of the pressure-induced structural changes of amorphous Si have been performed using the Tersoff interatomic potential to examine the validity of this potential. Amorphous Si with a tetrahedral network was prepared by melt-quenching methods, and it was then compressed under isothermal–isobaric conditions. The changes of the atomic pair-distribution functions and static structure factors with increasing pressure were in agreement with those observed experimentally. The pressure-induced amorphous structures contained a short-range order similar to the β-tin and Imma structures. These results suggest that the Tersoff potential is suitable for describing the structural changes of amorphous Si under high pressure