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Waterlike thermodynamic anomalies in a repulsive-shoulder potential system
N V Gribova1, Yu D Fomin, Daan Frenkel
1Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk 142190, Moscow Region, Russia.
Abstract:
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive-shoulder potential. The phase diagram was obtained using free-energy calculations. At low temperatures, we observe a number of distinct crystal phases. We show that at certain values of the potential parameters the system exhibits the waterlike thermodynamic anomalies: a density anomaly and a diffusion anomaly. The anomalies disappear with increasing the repulsive step width: more precisely, their locations move to the region where the crystalline phase is stable.
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