Decoupling of Diffusion from Structural Relaxation and Spatial Heterogeneity in a Supercooled Simple Liquid

Abstract

We report a molecular dynamics simulation of a simple monatomic glass-forming liquid. It is shown that transition to deeper minima in the energy landscape under supercooling results in the formation of icosahedrally structured domains with distinctly slow diffusion which grow with cooling in a low-dimensional manner and percolate around T(c), the critical temperature of the mode-coupling theory. Simultaneously, a sharp slowing down of the structural relaxation relative to diffusion is observed. It is concluded that this effect cannot be accounted for by the spatial variation in atomic mobility. The low-dimensional clustering is discussed as a possible mechanism of fragility.