Vibrational properties of the one-component $σ$ phase

Abstract

A structural model of a one-component $σ$-phase crystal has been constructed by means of molecular dynamics simulation. The phonon dispersion curves and the vibrational density of states were computed for this model. The dependence of the vibrational properties on the thermodynamical parameters was investigated. The vibrational density of states of the $σ$-phase structure is found to be similar to that of a one-component glass with icosahedral local order. On the basis of this comparison it is concluded that the $σ$ phase can be considered to be a good crystalline reference structure for this glass.