Simulational study of glass transition in argon

Abstract By means of molecular dynamics simulation, we prepare glasses of argon (Ar), where the interatomic potentials are of the Lennard–Jones (LJ) type. We carry out our simulations both with the NPT and NVT ensemble. Special attention is paid to the glass-forming ability of the rapid-quench method under different conditions. We evaluate (1) thermodynamical properties such as specific volume, pressure and temperature, (2) structural properties such as the pair distribution function and (3) the transport properties such as the self-diffusion constant. In the glass forming process, the transformation from liquid to solid is confirmed to take place at a glass-transition temperature, which is estimated in agreement as determined from several physical quantities.