Structural and dynamical properties of liquid Si: An Orbital-free molecular dynamics study

Abstract

Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free ab initio molecular dynamics simulation. The calculated static structure is in good agreement with the available x ray and neutron diffraction data. The dynamical structure shows collective density excitations with an associated dispersion relation which closely follows recent experimental data. It is found that liquid silicon cannot sustain the propagation of shear waves which can be related to the power spectrum of the velocity autocorrelation function. Accurate estimates have also been obtained for several transport coefficients. The overall picture is that the dynamic properties have many characteristics of the simple liquid metals although some conspicuous differences have been found.