Thermal conductivity in SiGe nanocomposites

MELIS, CLAUDIO;COLOMBO, LUCIANO

In press

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Abstract

We calculate the lattice thermal conductivity in model Si$_{1-x}$Ge$_x$ nanocomposites by molecular dynamics in a transient thermal conduction regime. Our simulations provide evidence that thermal transport depend only marginally by stoichiometry in the range $0.2\le x \le 0.8$, while it is deeply affected by the granulometry. In particular, we show that Si$_{1-x}$Ge$_x$ nanocomposites have lattice thermal conductivity below the corresponding bulk alloy with same stoichiometry. The main role in affecting thermal conduction is provided by grain boundaries, which largely affect vibrational modes with long mean free path.