A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials...

Area of Science:

• Materials Science
• Computational Physics
• Chemical Engineering

Background:

• Accurate interatomic potentials are crucial for simulating material properties.
• Embedded-atom model (EAM) potentials are widely used for metallic systems.
• Predicting lithium properties requires reliable potential models.

Purpose of the Study:

• To compare the predictive accuracy of six EAM-type lithium potentials.
• To evaluate potentials based on their ability to reproduce coexistence properties and liquid structure.
• To identify the most reliable potential for future simulations of lithium.

Main Methods:

• Molecular dynamics simulations were employed to study lithium.
• Six different embedded-atom model potentials were analyzed.
• Coexistence properties (melting curve, vapor pressure, saturated liquid density, surface tension) were calculated and compared to experimental data.

Main Results:

• The Cui second nearest-neighbor modified embedded-atom method potential showed the best overall agreement with experimental data.
• This potential accurately predicted saturated liquid densities without explicit fitting to liquid properties.
• The predicted zero-pressure melting point (443 K) was close to the experimental value (454 K).

Conclusions:

• The Cui modified EAM potential is the most reliable among the tested potentials for lithium.
• While generally accurate, improvements are still needed for specific properties like the melting curve slope.
• This study provides a benchmark for selecting accurate potentials for lithium simulations.