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Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisation
Livia B Pártay1, György Hantal2
1Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK. Livia.Bartok-Partay@warwick.ac.uk.
This study maps the pressure-temperature phase diagram for a modified hard-core ramp potential in 2D. It identifies new phases and proposes a smooth potential variant, revealing insights into liquid phase stability.
Area of Science:
- Condensed matter physics
- Materials science
- Computational chemistry
Background:
- The hard-core two-scale ramp potential is a model used in statistical mechanics.
- Understanding phase diagrams is crucial for predicting material behavior under varying conditions.
Purpose of the Study:
- To compute the pressure-temperature phase diagram of the Jagla potential and its variants in 2D.
- To investigate the sensitivity of phase stability to model parameterization.
- To explore a smooth version of the potential and its resulting structures.
Main Methods:
- Utilized the nested sampling method to explore the potential energy landscape.
- Computed the pressure-temperature phase diagram.
- Introduced and analyzed a smooth, differentiable version of the potential.
Main Results:
- Identified thermodynamically relevant phases, including low- and high-density liquids and novel crystalline forms.
- A smooth potential variant reproduced the density anomaly and formed a dodecahedral quasi-crystal at high pressure.
- Revealed the sensitivity of phase stability to modifications of the original model.
Conclusions:
- The study provides a comprehensive phase diagram for the 2D Jagla potential and its variants.
- A smooth potential variant exhibits interesting structural properties, including quasi-crystalline phases.
- Results offer hypotheses for improving high-density liquid phase stability in 3D models.
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