(a) Thermal conductivity as function of temperature at various pressures computed by MD (open symbols), from 15 and BTE (solid symbols, current work). (b) Direct comparison between MD and BTE data: the dashed line corresponds to perfect agreement between two methods.
Thermal conductivity as computed by PBE functional as a function of pressure (left) and temperature (right) for selected temperatures and pressures as indicated. Closed circles are the results of the calculations, black dash lines are the fit using Eq. (2) , while red open squares and solid red lines are the experimental data 10 for 400 K (left) and 10 and 50 GPa (right), correspondingly.
Thermal conductivity as a function of pressure for selected temperatures as computed by DFT-D2. Anomalously large values are seen in the 10–30 GPa. Lines are a guide for an eye.
Phonon lifetimes in the fcc Ar at 400 K and 50 GPa as computed by present approach (dots) and approximated by the kinetic theory in Ref. 15 (dashed line). For comparison, dashed-dotted line shows average of the BTE computed lifetimes. Dotted line shows ∼ω2 fit to long wave part of the spectrum.
Thermal conductivity of the solid argon as computed by BTE at 50 GPa and 400 K using classical potential, PBE-GGA, and LDA approximations to DFT, and experimental data.
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