On the existence of a second branch of transverse collective excitations in liquid metals

TL;DR

This study uses ab initio molecular dynamics to explore how pressure and temperature affect transverse collective excitations in liquid metals, revealing a second high-frequency mode linked to vibrational states.

Contribution

It demonstrates the emergence of a second high-frequency transverse mode in liquid metals under varying pressure and temperature conditions, supported by detailed simulations.

Findings

Identification of a second high-frequency mode in transverse spectra.

Correlation between transverse spectra peaks and vibrational density of states.

Pressure and temperature influence on collective excitation spectra.

Abstract

It was found recently that the liquid dynamics of several metals (Li, Zn, Ni, Fe, Tl, Pb) under pressure is characterized by transverse spectral functions containing an additional high-frequency peak. To rationalize the pressure dependence of the contributions from different propagating processes to transverse spectral functions in liquid metals, ab initio molecular dynamics simulations were performed for two typical liquid metals (Na and Al) in a wide range of pressures. The influence of density/pressure is investigated for Na by considering four pressures ranging from 15 to 147 GPa, while the temperature influence is considered for Al between 600 K in the deep supercooled liquid up to 1700 K well above the melting point at ambient pressure. Both temperature and density dependence of the spectra of collective excitations are analyzed with a focus on the appearance of a second high-frequency mode in the transverse spectra. A correspondence between spectra of transverse collective excitations and the peak positions of the Fourier-spectra of velocity autocorrelation functions (vibrational density of states) is found.