Thermal conductivity of solid argon from molecular dynamics simulations.

Area of Science:

• Condensed matter physics
• Materials science

Background:

• Understanding thermal conductivity is crucial for materials science.
• Previous theoretical models for solid argon's thermal conductivity showed discrepancies with experimental data.

Purpose of the Study:

• To accurately calculate the thermal conductivity of solid argon using advanced simulation techniques.
• To reconcile theoretical predictions with experimental observations.

Main Methods:

• Equilibrium molecular dynamics simulations.
• Green-Kubo formalism.
• Lennard-Jones interatomic potential.

Main Results:

• Computed thermal conductivities align well with experimental values.
• Results agree with the high-temperature limit of three-phonon scattering.
• Finite-size effects were found to be negligible.

Conclusions:

• Molecular dynamics simulations provide a reliable method for predicting solid argon's thermal conductivity.
• Phonon lifetimes exhibit two time scales, requiring averaging for kinetic theory agreement.