An investigation of supercooled Lennard-Jones argon by quantum mechanical and classical Monte Carlo simulation

Abstract

Liquid Lennard-Jones argon has been abruptly cooled and compressed in quantum mechanical path-integral and classical Monte-Carlo simulations. Equilibration of the supercooled liquid so obtained leads either to amorphous or partially crystalline systems which are, in the context of the computer experiment, stable. Energies and pressures of the quantum mechanical and classical systems are compared and structural properties discussed. The properties of the amorphous systems are reproducible. Energy, pressure and the maximum value of the structure factor are much more sensitive probes of incipient crystallization than the radial distribution function. Three different path-integral techniques have been used.