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Title: Unifying first-principles theoretical predictions and experimental measurements of size effects in thermal transport in SiGe alloys

Abstract

We demonstrate the agreement between first-principles calculations and experimental measurements of size effects in thermal transport in SiGe alloys without fitting parameters. Transient thermal grating (TTG) is used to measure the effect of the grating period on the temperature decay. The virtual crystal approximation under the density-functional-theory 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, which is verified against established Monte Carlo simulations. Here, we find agreement between theoretical predictions and experimental measurements in the reduction of thermal conductivity (as much as fourfold of the bulk value) across grating periods spanning one order of magnitude. This paper provides a framework for the study of size effects in thermal transport in opaque materials.

Authors:
 [1];  [1];  [2];  [1];  [3];  [2];  [3];  [2];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Chemistry
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470057
Alternate Identifier(s):
OSTI ID: 1398153
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Huberman, Samuel, Chiloyan, Vazrik, Duncan, Ryan A., Zeng, Lingping, Jia, Roger, Maznev, Alexei A., Fitzgerald, Eugene A., Nelson, Keith A., and Chen, Gang. Unifying first-principles theoretical predictions and experimental measurements of size effects in thermal transport in SiGe alloys. United States: N. p., 2017. Web. doi:10.1103/physrevmaterials.1.054601.
Huberman, Samuel, Chiloyan, Vazrik, Duncan, Ryan A., Zeng, Lingping, Jia, Roger, Maznev, Alexei A., Fitzgerald, Eugene A., Nelson, Keith A., & Chen, Gang. Unifying first-principles theoretical predictions and experimental measurements of size effects in thermal transport in SiGe alloys. United States. doi:10.1103/physrevmaterials.1.054601.
Huberman, Samuel, Chiloyan, Vazrik, Duncan, Ryan A., Zeng, Lingping, Jia, Roger, Maznev, Alexei A., Fitzgerald, Eugene A., Nelson, Keith A., and Chen, Gang. Thu . "Unifying first-principles theoretical predictions and experimental measurements of size effects in thermal transport in SiGe alloys". United States. doi:10.1103/physrevmaterials.1.054601. https://www.osti.gov/servlets/purl/1470057.
@article{osti_1470057,
title = {Unifying first-principles theoretical predictions and experimental measurements of size effects in thermal transport in SiGe alloys},
author = {Huberman, Samuel and Chiloyan, Vazrik and Duncan, Ryan A. and Zeng, Lingping and Jia, Roger and Maznev, Alexei A. and Fitzgerald, Eugene A. and Nelson, Keith A. and Chen, Gang},
abstractNote = {We demonstrate the agreement between first-principles calculations and experimental measurements of size effects in thermal transport in SiGe alloys without fitting parameters. Transient thermal grating (TTG) is used to measure the effect of the grating period on the temperature decay. The virtual crystal approximation under the density-functional-theory 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, which is verified against established Monte Carlo simulations. Here, we find agreement between theoretical predictions and experimental measurements in the reduction of thermal conductivity (as much as fourfold of the bulk value) across grating periods spanning one order of magnitude. This paper provides a framework for the study of size effects in thermal transport in opaque materials.},
doi = {10.1103/physrevmaterials.1.054601},
journal = {Physical Review Materials},
number = 5,
volume = 1,
place = {United States},
year = {2017},
month = {10}
}

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Cited by: 4 works
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