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Thermal conductivity of argon at high pressure from first principles calculations
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Image of FIG. 1.
FIG. 1.

Equation of state for fcc Ar between 10 and 80 GPa at 273 K as computed from EXP-6 classical potential and DFT calculations (LDA, PBE, and PBE-D2) using quasiharmonic approximation in comparison with the experimental data by Ross and Shimuzu.

Image of FIG. 2.
FIG. 2.

(a) Thermal conductivity as function of temperature at various pressures computed by MD (open symbols), from and BTE (solid symbols, current work). (b) Direct comparison between MD and BTE data: the dashed line corresponds to perfect agreement between two methods.

Image of FIG. 3.
FIG. 3.

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 for 400 K (left) and 10 and 50 GPa (right), correspondingly.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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. (dashed line). For comparison, dashed-dotted line shows average of the BTE computed lifetimes. Dotted line shows ∼ω fit to long wave part of the spectrum.


Generic image for table
Table I.

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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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermal conductivity of argon at high pressure from first principles calculations