Lattice dynamics calculations are used to investigate thermal transport in the face-centered cubic Lennard-Jones (LJ) argon crystal between temperatures of 20 and 80 K. First, quasi-harmonic lattice dynamics calculations are used to find the frequencies and mode shapes of non-interacting phonons . This information is then used as input for anharmonic lattice dynamics calculations. Anharmonic lattice dynamics is a means of computing the frequency shift and lifetime of each phonon mode due to interactions with other phonons . The phonon frequencies, group velocities, and lifetimes, determined with the lattice dynamics methods, are then used to compute the thermal conductivity. The thermal conductivities predicted by the lattice dynamics methods are compared to predictions from molecular dynamics simulations. The two methods are found to agree well at low temperature but diverge at higher temperatures (i.e., near the melting point). The properties of individual phonon modes are used to identify the modes that dominate thermal transport.
- Heat Transfer Division
Argon Thermal Conductivity by Anharmonic Lattice Dynamics Calculations
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Turney, JE, McGaughey, AJH, & Amon, CH. "Argon Thermal Conductivity by Anharmonic Lattice Dynamics Calculations." Proceedings of the ASME 2008 Heat Transfer Summer Conference collocated with the Fluids Engineering, Energy Sustainability, and 3rd Energy Nanotechnology Conferences. Heat Transfer: Volume 1. Jacksonville, Florida, USA. August 10–14, 2008. pp. 345-347. ASME. https://doi.org/10.1115/HT2008-56146
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