Glass Formation and Crystallization of a Simple Monatomic Liquid

TL;DR

This study uses molecular dynamics to explore glass formation and crystallization in a simple two-dimensional monatomic system with a double-well potential, revealing how cooling rate affects glass transition and crystallization times.

Contribution

It demonstrates the formation of long-lived glassy states and characterizes the temperature dependence of crystallization and glass transition in a simple monatomic model.

Findings

Glass transition temperature increases with cooling rate.

Crystallization time is shortest at 14-15% below Tm.

Long-lived glassy states are achievable at low temperatures.

Abstract

A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature, and then it is quenched to a temperature 88% below the melting temperature Tm at several cooling rates to produce an amorphous state. Various thermodynamic quantities are measured as a function of temperature while the system is heated at a constant rate. The glass transiton is observed by a sudden increase of the energy and Tg is shown to be an increasing function of the cooling rate in the preparation process of the amorphous state. In a relatively-high temperature region, the system gradually transforms into crystals, and the time-temperature-transformation(TTT) curve shows a typical nose shape. It is found that the transformation time to a crystalline state is the shortest at a temperature 14~15% below the melting temperature Tm and that at sufficiently low temperatures the transformation time is much longer than the available CPU time. This indicates that a long-lived glassy state is realized.