Details of

UR Pedersen, AK Bacher, TB Schrøder, JC Dyre
The EXP pair-potential system. III. Thermodynamic phase diagram,
The Journal of Chemical Physics, 150:174501,2019.

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The dataset contains the following parts/files:

Readme file

readme.txt

Pyton script for generating figures

figures.py

Lattice energy as function of density at T=0

fig/fig1a.pdf

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

fig/fig1b.pdf

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

fig/fig1c.pdf

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

fig/fig1d.pdf

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

fig/fig2.pdf

Pressure as function of trucation distance

fig/fig3.pdf

Fcc-bcc coexistence from Clausius-Clapeyron integration

fig/fig4.pdf

Configuration from interface-pinning

fig/fig5.pdf

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

fig/fig6a.pdf

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

fig/fig6b.pdf

bcc-liquid coexistence line

fig/fig7a.pdf

fcc-liquid coexistence line

fig/fig7b.pdf

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

fig/fig8a.pdf

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

fig/fig8b.pdf

Pressure-temperature EXP phase diagram

fig/fig9a.pdf

Density-temperature EXP phase diagram

fig/fig9b.pdf

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

fig/fig9c.pdf

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

fig/fig9d.pdf
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