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Phonon transport analysis of silicon germanium alloys using molecular dynamics simulations
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View: Figures


Image of FIG. 1.
FIG. 1.

A supercell of silicon germanium alloyed crystal used in this study. Silicon atoms are randomly substituted by germanium atoms maintaining the perfect diamond structure.

Image of FIG. 2.
FIG. 2.

The frequency dependent phonon relaxation time of silicon germanium alloyed crystals for various alloy fractions.

Image of FIG. 3.
FIG. 3.

Averaged phonon relaxation time of alloyed crystals (circles) with respect to the germanium fraction. The averaged phonon relaxation time of the pure crystals with the average mass (triangles) is also plotted to indicate the influence of average mass on the relaxation time.

Image of FIG. 4.
FIG. 4.

Phonon dispersion relations of alloyed crystals in the low frequency region obtained by lattice dynamics. (a) SiGe (Ge fraction 0%) and (b) SiGe (Ge fraction 12.5%).

Image of FIG. 5.
FIG. 5.

The phonon group velocities of alloyed crystals, SiGe ( = 0%), SiGe ( = 3.13%), and SiGe ( = 12.5%).

Image of FIG. 6.
FIG. 6.

Thermal conductivity of the alloyed crystals, compared with experiments and previous direct non-equilibrium simulations. Thermal conductivity was normalized by the value of pure silicon ( = 0%) obtained by each method.

Image of FIG. 7.
FIG. 7.

Cumulative thermal conductivity of the alloyed crystals, normalized by the values of the total thermal conductivity.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Phonon transport analysis of silicon germanium alloys using molecular dynamics simulations