Isobaric-isothermal molecular dynamics study on the glass transition of a Lennard-Jones system

Abstract

By means of constant-pressure, constant-temperature molecular dynamics simulations, we study the glass transition of a system composed of 864 Lennard-Jones particles with periodic boundary conditions. We calculate the thermodynamic properties, the structure properties, the diffusion constant and the microscopic structural parameters of our system, all of which show, at the nearly same temperature, the behaviours characteristic of the glass transition. The effect of the quench rate is such that the lower the quench rate, the lower the glass transition temperature and the more stable the obtained glass. Our simulations indicate that, for argon, the critical quench rate which separates the glass-forming quench rates and the crystal-forming quench rates is in the range between 4×10 10 K/sec and 40×10 11 K/sec.