Structure formation processes in fullerene mixtures

Abstract

Glass formation processes in condensed matter are characterized by some specific short-range order changes in the arrangement of particles (atoms/molecules/ions). So, the short-range structural order in supercooled liquids and glasses is characterized by fivefold symmetry in the arrangement of particles, often referred to as icosahedral (ideal or distorted) short-range order. This article is devoted to the study of local structural features of the supercooled melt of the A20B80 fullerene mixture (where A = C60 and B = C70) obtained under various cooling protocols in order to elucidate the mechanism of formation of the icosahedral short-range order in binary molecular liquids. Comprehensive studies of the properties of a fullerene mixture melt were carried out using large-scale molecular dynamics simulations followed by structural and cluster analysis. The crystallization temperature and the critical glass transition temperature of the system were calculated to be T_m~1439 K and T_c~1238 K, respectively. It has been established that the crystallization of a binary fullerene mixture proceeds according to the polycrystalline scenario with the formation of clusters with fcc and hcp symmetries. It is shown that in a supercooled fullerene mixture, the short-range icosahedral order is formed by an insignificant number of ideal icosahedral clusters and a certain set of distorted icosahedral clusters, the fraction of which remains practically unchanged at temperatures below the critical glass transition temperature. Keywords: molecular dynamics, fullerenes, short-range order, structural ordering.