Lattice dynamics of {\alpha}-cristobalite and the Boson peak in silica glass

TL;DR

This study combines experimental x-ray scattering and ab initio calculations to analyze lattice vibrations in { extalpha}-cristobalite and their relation to the Boson peak in silica glass.

Contribution

It provides a detailed phonon dispersion and vibrational density of states for { extalpha}-cristobalite, linking specific vibrations to the Boson peak in silica.

Findings

Identification of the vibrational mode contributing to the first peak in the density of states.

Demonstration of similarity between vibrations in cristobalite and silica glass.

Insights into the origin of the Boson peak in silica glass.

Abstract

The lattice dynamics of the silica polymorph {\alpha}-cristobalite has been investigated by a combination of diffuse and inelastic x-ray scattering and ab initio lattice dynamics calculations. Phonon dispersion relations and vibrational density of states are reported and the phonon eigenvectors analysed by a detailed comparison of scattering intensities. The experimentally validated calculation is used to identify the vibration contributing most to the first peak in the density of vibrational states. The comparison of its displacement pattern to the silica polymorphs {\alpha}-quartz and coesite and to vitreous silica reveals a distinct similarity and allows for decisive conclusions on the vibrations causing the so-called Boson peak in silica glass.