Thermal Conductivity of Argon at High Pressure from First Principles Calculations
We present calculations of the thermal conductivity of fcc Argon at high pressures (pressure range is 10-150 GPa, temperatures range is 400-1200 K) from first principles in the framework of density functional theory and solution of the Boltzmann Transport Equation. Local density approximation (LDA) and generalized gradient approximation (GGA) produce similar thermal conductivities, with differences accounted by the known overbinding and underbinding of the LDA and GGA, correspondingly. Thermal conductivities at all considered pressures and temperatures are found to be consistent with the results of previous molecular dynamics simulations based on classical 2-body potentials. However, they are not consistent with recent experimental findings. Possible reasons for this disagreement are discussed. In addition, in light of our calculations, we critically examine analytically tractable approximations for thermal conductivity as applied to solid argon.
A. V. Chernatynskiy and S. R. Phillpot, "Thermal Conductivity of Argon at High Pressure from First Principles Calculations," Journal of Applied Physics, vol. 114, no. 6, American Institute of Physics (AIP) Publishing, Aug 2013.
The definitive version is available at https://doi.org/10.1063/1.4817901
Keywords and Phrases
Boltzmann transport equation; First principles; First-principles calculation; Generalized gradient approximations; High pressure; Molecular dynamics simulations; Pressure ranges; Solid argon; Thermal conductivity of solids
International Standard Serial Number (ISSN)
Article - Journal
© 2013 American Institute of Physics (AIP) Publishing, All rights reserved.
01 Aug 2013