Details of
UR Pedersen, AK Bacher, TB Schrøder, JC DyreThe EXP pair-potential system. III. Thermodynamic phase diagram,
The Journal of Chemical Physics, 150:174501,2019.
The dataset contains the following parts/files:
Readme file
Pyton script for generating figures
Lattice energy as function of density at T=0

Relative difference (fcc and bcc) in lattice energies as function of density at T=0

Relative difference (fcc and hcp) in lattice energies as function of density at T=0

Relative difference (fcc and cd) in lattice energies as function of density at T=0

Relative difference (fcc and bcc) in chemical potential as function of pressure at T=0

Pressure as function of trucation distance

Fcc-bcc coexistence from Clausius-Clapeyron integration

Configuration from interface-pinning

The difference in chemical potential (bcc and liquid) from interface-pinning plotted against pressure

Relative difference of the bcc-liquid and fcc-liquid coexistence pressures plotted as a function of temperature

bcc-liquid coexistence line

fcc-liquid coexistence line

Difference in chemical potential (liquid and bcc) plotted as a function of pressure along the T = 2.3 × 10−3 isotherm

Estimated coexistence (melting) temperature plotted as a function of pressure

Pressure-temperature EXP phase diagram

Density-temperature EXP phase diagram

Phase-change entropy per particle for the fcc-liquid, bcc-liquid, and fcc-bcc transitions plotted as a function of pressure

Relative density change of the fcc-liquid, bcc-liquid, and fcc-bcc transitions plotted as a function of pressure
