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
![JCP_150_174501_2019_data/fig/fig1a.png](data/JCP_150_174501_2019_data/fig/fig1a.png)
Relative difference (fcc and bcc) in lattice energies as function of density at T=0
![JCP_150_174501_2019_data/fig/fig1b.png](data/JCP_150_174501_2019_data/fig/fig1b.png)
Relative difference (fcc and hcp) in lattice energies as function of density at T=0
![JCP_150_174501_2019_data/fig/fig1c.png](data/JCP_150_174501_2019_data/fig/fig1c.png)
Relative difference (fcc and cd) in lattice energies as function of density at T=0
![JCP_150_174501_2019_data/fig/fig1d.png](data/JCP_150_174501_2019_data/fig/fig1d.png)
Relative difference (fcc and bcc) in chemical potential as function of pressure at T=0
![JCP_150_174501_2019_data/fig/fig2.png](data/JCP_150_174501_2019_data/fig/fig2.png)
Pressure as function of trucation distance
![JCP_150_174501_2019_data/fig/fig3.png](data/JCP_150_174501_2019_data/fig/fig3.png)
Fcc-bcc coexistence from Clausius-Clapeyron integration
![JCP_150_174501_2019_data/fig/fig4.png](data/JCP_150_174501_2019_data/fig/fig4.png)
Configuration from interface-pinning
![JCP_150_174501_2019_data/fig/fig5.png](data/JCP_150_174501_2019_data/fig/fig5.png)
The difference in chemical potential (bcc and liquid) from interface-pinning plotted against pressure
![JCP_150_174501_2019_data/fig/fig6a.png](data/JCP_150_174501_2019_data/fig/fig6a.png)
Relative difference of the bcc-liquid and fcc-liquid coexistence pressures plotted as a function of temperature
![JCP_150_174501_2019_data/fig/fig6b.png](data/JCP_150_174501_2019_data/fig/fig6b.png)
bcc-liquid coexistence line
![JCP_150_174501_2019_data/fig/fig7a.png](data/JCP_150_174501_2019_data/fig/fig7a.png)
fcc-liquid coexistence line
![JCP_150_174501_2019_data/fig/fig7b.png](data/JCP_150_174501_2019_data/fig/fig7b.png)
Difference in chemical potential (liquid and bcc) plotted as a function of pressure along the T = 2.3 × 10−3 isotherm
![JCP_150_174501_2019_data/fig/fig8a.png](data/JCP_150_174501_2019_data/fig/fig8a.png)
Estimated coexistence (melting) temperature plotted as a function of pressure
![JCP_150_174501_2019_data/fig/fig8b.png](data/JCP_150_174501_2019_data/fig/fig8b.png)
Pressure-temperature EXP phase diagram
![JCP_150_174501_2019_data/fig/fig9a.png](data/JCP_150_174501_2019_data/fig/fig9a.png)
Density-temperature EXP phase diagram
![JCP_150_174501_2019_data/fig/fig9b.png](data/JCP_150_174501_2019_data/fig/fig9b.png)
Phase-change entropy per particle for the fcc-liquid, bcc-liquid, and fcc-bcc transitions plotted as a function of pressure
![JCP_150_174501_2019_data/fig/fig9c.png](data/JCP_150_174501_2019_data/fig/fig9c.png)
Relative density change of the fcc-liquid, bcc-liquid, and fcc-bcc transitions plotted as a function of pressure
![JCP_150_174501_2019_data/fig/fig9d.png](data/JCP_150_174501_2019_data/fig/fig9d.png)