MOLECULAR DYNAMICS STUDY ON LOCAL STRUCTURE OF MOLTEN SILICON

Abstract

A modified Tersoff potential developed by extending atomic interaction distancehas been applied to simulating the properties of liquid silicon with molecular dynamics. The radical distribution functions with coordination number 6.9 and bond length 0.254nm from the simulation are in good agreement with the experimental results from X-ray diffraction and neutron scattering. The configurations simulated indicate that a chain-network structure is formed among silicon atoms in liquid silicon,and a majority of atoms remain tetrahedral local structure with near-neighbour atoms. The presence of two peaks,~57° and ~102°,in bond angle probability distribution indicates a very complicated structure in liquid silicon. Based on the instantaneous configurations given by the simulation,the local structures in liquid states have been studied with bond-order parameter method. The results show there are ~82% tetrahedron structures in the near-neighbour structures in liquid state and the square deviation of bond-orientational luctuation is about 5.2°. The results also show that except thericosahedron structure,the non-tetrahedral structures may include some other near-neighbour structures.