Quasibinary amorphous phase in a three-dimensional system of particles with repulsive-shoulder interactions

The Journal of Chemical Physics
Yu D FominDaan Frenkel

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 quasibinary mixture.

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Citations

Dec 3, 2008·The Journal of Chemical Physics·Gernot J Pauschenwein, Gerhard Kahl
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