Waterlike thermodynamic anomalies in a repulsive-shoulder potential system.
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.
Gribova
N V
NV
Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk 142190, Moscow Region, Russia.
Fomin
Yu D
YD
Frenkel
Daan
D
Ryzhov
V N
VN