Quasi-binary amorphous phase in a 3D system of particles with repulsive-shoulder interactions

Abstract

We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this system. At low temperatures, we observe a number of distinct crystal phases. However, under certain conditions the system undergoes a glass transition in a regime where the liquid appears thermodynamically stable. We argue that the appearance of this amorphous low-temperature phase can be understood by viewing this one-component system as a pseudo-binary mixture.