Numerical structural analysis of the icosahedral glass and related structures

Abstract Structural analysis of a simple monatomic glass produced in a molecular dynamics simulation has been performed by the use of the wavelet transformation. The glass possesses pronounced icosahedral short-range order which is typically observed in simple metallic glasses. A wavelet transformation analysis was used to compare the radial distribution function of this glass with those of the respective equilibrium liquid phase and two crystalline phases – the Frank–Kasper σ-phase and bcc – which are known as possible candidates for the ground state. The results demonstrate that the σ-phase can be considered as a good crystalline counterpart for the glassy phase. We also compare the characteristic spatial extents of the structural correlations associated with tetrahedral close packing in the glass and the liquid.