Unifying first principle theoretical predictions and experimental measurements of size effects on thermal transport in SiGe alloys

Abstract

In this work, we demonstrate the correspondence between first principle calculations and experimental measurements of size effects on thermal transport in SiGe alloys. Transient thermal grating (TTG) is used to measure the effective thermal conductivity. The virtual crystal approximation under the density functional theory (DFT) framework combined with impurity scattering is used to determine the phonon properties for the exact alloy composition of the measured samples. With these properties, classical size effects are calculated for the experimental geometry of reflection mode TTG using the recently-developed variational solution to the phonon Boltzmann transport equation (BTE), which is verified against established Monte Carlo simulations. We find agreement between theoretical predictions and experimental measurements in the reduction of thermal conductivity (as much as $\sim$ 25\% of the bulk value) across grating periods spanning one order of magnitude. This work provides a framework for the tabletop study of size effects on thermal transport.

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Cited by in corpus (7)

• Transient grating spectroscopy: An ultrarapid, nondestructive materials evaluation technique
• Thermal transport from 1D- and 2D-confined nanostructures on silicon probed using coherent extreme UV light: General and predictive model yields new understanding
• Tutorial: Characterizing Microscale Energy Transport in Materials with Transient Grating Spectroscopy
• Quasiballistic heat removal from small sources studied from first principles
• Analysis of nonlocal phonon thermal conductivity simulations showing the ballistic to diffusive crossover
• Nondiffusive thermal transport from micro/nanoscale sources producing nonthermal phonon populations exceeds Fourier heat conduction
• Transition from population- to coherence-dominated nondiffusive thermal transport