Solid structures of benzene at high pressures: molecular dynamics study

Abstract

The structure of the experimentally-observed phase II of solid benzene at high pressures has been investigated through structural phase transitions in molecular dynamics simulations. Several structures are obtained by the pressure-induced phase transitions from the low-pressure phase I. Among them, the most possible structure is a high-pressure phase III with stacking faults, which is more stable than two structures previously proposed for the phase II by molecular packing analysis at high pressures. Furthermore, the experimental powder X-ray diffraction pattern for the phase II can be explained by the structure.