Several routes to the glassy states in the one component soft core system: Revisited by molecular dynamics

Abstract

Molecular dynamics simulations have been performed to study the glass transition for the soft core system with a pair potential φn(r) = ε (σ/r)n of n = 12. Using the compressibility factor, PV/NkBT=P̃(ρ*), its phase diagram can be represented as a function of a reduced density, ρ*= ρ(ε/k BT)3n, where Nσ3V. In the present work, NVE relaxations to the glassy or crystalline states starting from the unstable states in the phase diagram have been revisited in details and compared with other processes. Relaxation processes can be characterized by the time dependence of the dynamical compressibility factor (PV/NkBT) t(g(ρt*)) on the phase diagram. In some cases, g(ρt*) reached a crystal branch in the phase diagram; however, metastable states are found in many cases. With connecting points for the metastable states in the phase diagram, we can define a glass branch where the dynamics of particles are almost frozen. The structures observed there have common properties characterized as glasses. Although overlaps of glass forming process and nanocrystallization process are observed in some cases, these behaviors are distinguishable to each other by the characteristics of structures. There are several routes to the glass branch and we suggest that all of them are the glass transition. © 2011 American Institute of Physics.