Phase behavior of elemental aluminum using monte carlo simulations

Area of Science:

• Computational Materials Science
• Thermodynamics
• Condensed Matter Physics

Background:

• Accurate modeling of materials properties is crucial for scientific and industrial applications.
• Aluminum's thermodynamic properties are essential for understanding its behavior under various conditions.

Purpose of the Study:

• To evaluate the predictive accuracy of an embedded-atom model and an explicit many-body model for aluminum.
• To determine vapor/liquid coexistence curves and solid-state properties of aluminum using simulation methods.

Main Methods:

• Gibbs ensemble Monte Carlo simulations were employed to determine vapor/liquid coexistence curves.
• Isothermal constant-stress simulations were used to investigate solid aluminum properties.
• Thermodynamic integration along a pseudo-supercritical path was utilized to determine the melting point.

Main Results:

• Both models predicted normal boiling points approximately 10% higher than experimental values.
• Simulations indicated that face-centered cubic structures are metastable for solid aluminum.
• The specific heat of solid aluminum was found to be lower than experimental values.
• The embedded-atom model predicted a melting point approximately 20% higher than the experimental value.

Conclusions:

• The studied models show discrepancies in predicting key thermodynamic properties of aluminum.
• Further refinement of interatomic potentials is necessary for improved accuracy in aluminum simulations.