Journal
PHYSICAL REVIEW E
Volume 79, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.79.051202
Keywords
diffusion; free energy; liquids; phase diagrams; phase equilibrium; thermodynamics
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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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