Pressure-induced structural and dynamical changes in liquid Si—an ab initiostudy

Abstract

The static and dynamic properties of liquid Si at high pressure have been studied using theorbital-free ab initio molecular dynamics method. Four thermodynamic states atpressures of 4, 8, 14 and 24 GPa are considered, for which x-ray scattering dataare available. The calculated static structure shows qualitative agreement withthe available experimental data. We analyse the remarkable structural changesoccurring between 8 and 14 GPa along with their effect on several dynamic properties.