Microscopic Calculations of the Stability of Metallic Glasses

Abstract

We show that metallic glasses are stabilized by the close matching between the minima in the interionic potentials and the maxima of the partial pair-distribution functions. We use an ab initio pseudopotential method to calculate the interionic potentials for transition-metal-free glasses (Mg-Zn, Ca-Mg, and Ca-Al). The amorphous structure is determined using cluster relaxation and thermodynamic variational techniques. Our theory demonstrates that there is a close relation between glass formation and the formation of topologically close-packed intermetallic compounds.