A molecular dynamics model of melting and glass transition in an idealized two-dimensional material I

Abstract

In a preparatory study of structural relaxations and plastic flow in a two-dimensional idealized atomic glass, the process of melting and quenching through a glass transition has been studied by computer simulation using a molecular dynamics model. In this model, the transition from a solid to a melt was observed to take place when liquid-like structural elements composed of dipoles of five- and seven-sided Voronoi polygons percolate through the two-dimensional structure of distorted hexagons in the form of strings. Such dipoles constitute discrete elements of excess free volume within which liquid like behaviour is established in the sense of reduced cohesion or local elastic moduli. Upon quenching the melt, the percolation condition of liquid-like regions is retained for under-cooled melts between the melting point and a glass transition temperature below which the percolation condition is broken and the thermal expansion is sharply reduced. The simulation that has used empirical pair potentials characteristic of Cu and Zr has substantially underpredicted the melting and glass transition temperatures and overpredicted the thermal expansion of C u x Zr 1-x type glasses. These defects of the model can be partly attributed to the two-dimensional nature of the material, which stores larger concentrations of free volume than a corresponding three-dimensional material. In spite of these quantitative shortcomings, the model gives valuable insight into the topological features of the local atomic configurations at melting and upon vitrification.