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The EXP pair-potential system. III. Thermodynamic phase diagram
Ulf R Pedersen1, Andreas K Bacher1, Thomas B Schrøder1
1Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark.
The Journal of Chemical Physics
|May 10, 2019
Summary
This study maps the thermodynamic phase diagram for particles with exponential repulsion. It reveals transitions between face-centered cubic (fcc) and body-centered cubic (bcc) solid phases, and a re-entrant liquid phase at high pressures.
Area of Science:
- Thermodynamics
- Materials Science
- Computational Physics
Background:
- Understanding material phase behavior is crucial for predicting properties under varying conditions.
- The exponential pair potential is a fundamental model in statistical mechanics.
Purpose of the Study:
- To determine the thermodynamic phase diagram of the EXP system.
- To identify crystal structure stability and phase transitions under different pressures and temperatures.
Main Methods:
- Phase diagram determination at zero temperature.
- Numerical integration of the Clausius-Clapeyron equation.
- Validation using interface-pinning simulations.
Main Results:
- Identified a T=0 phase transition from face-centered cubic (fcc) to body-centered cubic (bcc) structures at a specific pressure.
- Mapped coexistence lines for fcc-bcc, fcc-liquid, and bcc-liquid phases at finite temperatures.
- Determined the liquid-fcc-bcc triple point and associated densities.
Conclusions:
- The EXP system exhibits complex phase behavior including structural transitions and a re-entrant liquid phase.
- The bcc-fcc transition is a weak first-order transition.
- The findings provide a comprehensive phase diagram for this repulsive potential system.
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