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Title: Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics

Abstract

We provide here a derivation allowing the calculation of thermal conductance at interfaces by equilibrium molecular dynamics simulations and illustrate our approach by studying thermal conduction mechanisms in Si/Ge superlattices. Thermal conductance calculations of superlattices with period thicknesses ranging from 0.5 to 60 nm are presented as well as the temperature dependence. Results have been compared to complementary Green-Kubo thermal conductivity calculations demonstrating that thermal conductivity of perfect superlattices can be directly deduced from interfacial conductance in the investigated period range. This confirms the predominant role of interfaces in materials with large phonon mean free paths.

Authors:
 [1];  [2];  [3];  [4];  [2]
  1. Ecole Centrale Paris (France). Macroscopic and Molecular Energy Lab.; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Mechanical Engineering Dept.
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Mechanical Engineering Dept.
  3. Georgia Inst. of Technology, Atlanta, GA (United States). George W. Woodruff School of Mechanical Engineering
  4. Ecole Centrale Paris (France). Macroscopic and Molecular Energy Lab.
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); 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)
OSTI Identifier:
1067085
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 85; Journal Issue: 19; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Chalopin, Y., Esfarjani, K., Henry, A., Volz, S., and Chen, G.. Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics. United States: N. p., 2012. Web. https://doi.org/10.1103/PhysRevB.85.195302.
Chalopin, Y., Esfarjani, K., Henry, A., Volz, S., & Chen, G.. Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics. United States. https://doi.org/10.1103/PhysRevB.85.195302
Chalopin, Y., Esfarjani, K., Henry, A., Volz, S., and Chen, G.. Tue . "Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics". United States. https://doi.org/10.1103/PhysRevB.85.195302. https://www.osti.gov/servlets/purl/1067085.
@article{osti_1067085,
title = {Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics},
author = {Chalopin, Y. and Esfarjani, K. and Henry, A. and Volz, S. and Chen, G.},
abstractNote = {We provide here a derivation allowing the calculation of thermal conductance at interfaces by equilibrium molecular dynamics simulations and illustrate our approach by studying thermal conduction mechanisms in Si/Ge superlattices. Thermal conductance calculations of superlattices with period thicknesses ranging from 0.5 to 60 nm are presented as well as the temperature dependence. Results have been compared to complementary Green-Kubo thermal conductivity calculations demonstrating that thermal conductivity of perfect superlattices can be directly deduced from interfacial conductance in the investigated period range. This confirms the predominant role of interfaces in materials with large phonon mean free paths.},
doi = {10.1103/PhysRevB.85.195302},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 19,
volume = 85,
place = {United States},
year = {2012},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 90 works
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Figures / Tables:

FIG. 1 FIG. 1: (Color online) Spatial configuration of the superlattice junctions. Thermal conductance is investigated along direction Z.

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