The Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy

Abstract

The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid contains extended clusters characterised by the same short range order as the crystal. Fluctuations in these clusters exhibit strong correlations with fluctuations in the inherent structure energy. The steep increase in the heat capacity on cooling is, thus, directly coupled to the growing fluctuations of the Frank-Kasper clusters. The relaxation of particles in the clusters dominates the slow tail of the self-intermediate scattering function.