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A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
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Model for the Solid-Liquid Interfacial Free Energy at High Pressures.

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Summary
This summary is machine-generated.

This study presents a new model for solid-liquid interfacial free energy applicable to extreme conditions. The model accurately predicts solidification kinetics in dynamic-compression experiments, improving classical nucleation theory (CNT) applications.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Thermodynamics

Background:

  • Interfacial free energy is crucial for modeling solidification kinetics via classical nucleation theory (CNT).
  • Existing models often rely on equilibrium or near-ambient pressure assumptions, limiting their applicability.
  • Non-equilibrium conditions, like high pressures in dynamic-compression experiments, necessitate advanced modeling approaches.

Purpose of the Study:

  • To derive a robust solid-liquid interfacial free-energy model for high-pressure, non-equilibrium conditions.
  • To incorporate atom-pair interaction enthalpies and interface roughness using the Temkin n-layer model.
  • To validate the model's applicability to diverse materials, specifically water and gallium.

Main Methods:

  • Developed a new interfacial free-energy model considering interaction enthalpies and multilayer interface disorder.
  • Applied the Temkin n-layer model to account for interface roughness.
  • Integrated the model into CNT-based simulations for solidification kinetics.

Main Results:

  • The derived model successfully predicts solidification kinetics under high-pressure dynamic-compression conditions.
  • Simulations for water solidifying to ice VII showed good agreement with experimental data.
  • The model demonstrates applicability to various materials with minimal empirical fitting.

Conclusions:

  • The new interfacial free-energy model overcomes limitations of equilibrium-based approaches.
  • It provides accurate predictions for non-equilibrium solidification phenomena.
  • This work enhances the predictive power of CNT for materials under extreme conditions.