Pressure evolution of transverse collective excitations in liquid Al along the melting line.

Abstract

Evolution of structure and dynamics of liquid Al with pressure along the melting line up to 300 GPa has been studied by means of ab initio molecular dynamics simulations. An analysis of structural properties shows that liquid Al undergoes uniform compression with pressure associated with a competition of the existing icosahedral local order with bcc ordering above 200 GPa. Dispersion of collective excitations indicates the presence of two branches of transverse nonpropagative modes in the second pseudo-Brillouin zone. Under pressure, the second high-frequency branch manifests as the second peak position in transverse current correlation functions, while, for ambient pressure, it corresponds to a smeared-out high-frequency shoulder. We report a correspondence of the peak locations in vibrational density of states with these two transverse collective excitations as well as their linear evolution with density.