Phonon thermal properties of graphene from molecular dynamics using different potentials

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Physics

Background:

• Phonon thermal transport in graphene is a key area of research.
• Accurate simulation potentials are crucial for understanding graphene's thermal behavior.

Purpose of the Study:

• To evaluate and compare the performance of different interatomic potentials for simulating phonon thermal transport in graphene.
• To identify the most suitable potential for accurately predicting graphene's thermal properties.

Main Methods:

• Molecular dynamics simulations were employed using Tersoff, Tersoff-2010, REBO, and AIREBO potentials.
• Phonon properties, dispersion curves, and thermal conductivity were calculated.
• Simulation results were compared against experimental data.

Main Results:

• The Tersoff-2010 and REBO potentials showed better phonon dispersion curves than Tersoff and AIREBO.
• Tersoff-2010 accurately predicted Γ point phonon velocities and G peak frequency (46 THz).
• Tersoff-2010 yielded the highest thermal conductivity, with flexural phonons contributing ~30.0%.

Conclusions:

• The Tersoff-2010 potential is the most suitable for describing phonon thermal properties in graphene.
• Accurate simulation of phonon transport is essential for materials design and thermal management applications.