Figure 3 : Theoretical predictions (full red curves) and results of MD simulations (black dots) for the LJ system.

From: Thermodynamics of freezing and melting

Figure 3

The theoretical predictions are based on simulations at the coexistence reference state point indicated by an arrow in each figure (T0=2.0ɛ/kB), the MD simulations employed the interface-pinning method37, see the ‘Methods’ section. No fitting was done in these figures—the only input to the theory is properties of the coexisting liquid and crystal at the reference temperature. (a) Temperature–pressure phase diagram. The green dashed line marks the expectation based on a linear extrapolation of the Clausius–Clapeyron relation dpm/dTSfusVfus from the reference state point, that is, assuming that the entropy of fusion and the volume change are both constant. (b) The same data plotted with a linear pressure axis. (c) The freezing and melting lines in the density–temperature phase diagram; the coloured area is the coexistence region. (d) Fusion entropy (main panel) and enthalpy (inset).