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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. doi: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. doi: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. doi: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
Citation information provided by
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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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Works referenced in this record:

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Modification of Stillinger-Weber potentials for Si and Ge
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Phonon superlattice transport
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Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations
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    Works referencing / citing this record:

    Nanostructured Interfaces for Thermoelectrics
    journal, June 2010


    Computation of thermal conductivity of Si/Ge superlattices by molecular dynamics techniques
    journal, October 2000


    Local Heating in Nanoscale Conductors
    journal, December 2003

    • Chen, Yu-Chang; Zwolak, Michael; Di Ventra, Massimiliano
    • Nano Letters, Vol. 3, Issue 12, p. 1691-1694
    • DOI: 10.1021/nl0348544

    Phonon wave-packet dynamics at semiconductor interfaces by molecular-dynamics simulation
    journal, April 2002

    • Schelling, P. K.; Phillpot, S. R.; Keblinski, P.
    • Applied Physics Letters, Vol. 80, Issue 14
    • DOI: 10.1063/1.1465106

    Nanoscale thermal transport
    journal, January 2003

    • Cahill, David G.; Ford, Wayne K.; Goodson, Kenneth E.
    • Journal of Applied Physics, Vol. 93, Issue 2, p. 793-818
    • DOI: 10.1063/1.1524305

    Lattice-dynamical calculation of phonon scattering at ideal Si–Ge interfaces
    journal, January 2005

    • Zhao, H.; Freund, J. B.
    • Journal of Applied Physics, Vol. 97, Issue 2
    • DOI: 10.1063/1.1835565

    Interfacial phonon scattering in semiconductor nanowires by molecular-dynamics simulation
    journal, June 2006

    • Becker, Brian; Schelling, Patrick K.; Phillpot, Simon R.
    • Journal of Applied Physics, Vol. 99, Issue 12
    • DOI: 10.1063/1.2207503

    Thermal resistance between low-dimensional nanostructures and semi-infinite media
    journal, May 2008

    • Panzer, Matthew A.; Goodson, Ken E.
    • Journal of Applied Physics, Vol. 103, Issue 9
    • DOI: 10.1063/1.2903519

    Upper bound to the thermal conductivity of carbon nanotube pellets
    journal, April 2009

    • Chalopin, Yann; Volz, Sebastian; Mingo, Natalio
    • Journal of Applied Physics, Vol. 105, Issue 8
    • DOI: 10.1063/1.3088924

    Effect of film thickness on the thermal resistance of confined semiconductor thin films
    journal, January 2010

    • Landry, E. S.; McGaughey, A. J. H.
    • Journal of Applied Physics, Vol. 107, Issue 1
    • DOI: 10.1063/1.3275506

    Lattice thermal conductivity of wires
    journal, March 1999

    • Walkauskas, S. G.; Broido, D. A.; Kempa, K.
    • Journal of Applied Physics, Vol. 85, Issue 5
    • DOI: 10.1063/1.369576

    Numerical study of heat and mass transfer in an enthalpy exchanger with a hydrophobic-hydrophilic composite membrane core
    journal, March 2007


    A Review of Heat Transfer Physics
    journal, January 2008

    • Carey, V. P.; Chen, G.; Grigoropoulos, C.
    • Nanoscale and Microscale Thermophysical Engineering, Vol. 12, Issue 1
    • DOI: 10.1080/15567260801917520

    Computer simulation of local order in condensed phases of silicon
    journal, April 1985


    Modification of Stillinger-Weber potentials for Si and Ge
    journal, June 1990


    Phonon superlattice transport
    journal, November 1997


    Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices
    journal, June 1998


    Molecular dynamics calculation of the thermal conductivity of superlattices
    journal, June 2002


    Phonon transport in nanowires coated with an amorphous material: An atomistic Green’s function approach
    journal, December 2003


    Minimum superlattice thermal conductivity from molecular dynamics
    journal, November 2005


    Simulation of phonon transport across a non-polar nanowire junction using an atomistic Green’s function method
    journal, November 2007


    Predominance of thermal contact resistance in a silicon nanowire on a planar substrate
    journal, June 2008


    Effect of interfacial species mixing on phonon transport in semiconductor superlattices
    journal, February 2009


    Nonequilibrium molecular dynamics simulation of the in-plane thermal conductivity of superlattices with rough interfaces
    journal, June 2009

    • Termentzidis, Konstantinos; Chantrenne, Patrice; Keblinski, Pawel
    • Physical Review B, Vol. 79, Issue 21
    • DOI: 10.1103/physrevb.79.214307

    Modeling study of thermoelectric SiGe nanocomposites
    journal, October 2009


    Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations
    journal, October 2009


    Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO 2
    journal, April 2010


    Theory of interface scattering of phonons in superlattices
    journal, October 2010


    Interfacial thermal transport in atomic junctions
    journal, February 2011


    Heat Transfer between Two Nanoparticles Through Near Field Interaction
    journal, March 2005


    Thermal boundary resistance
    journal, July 1989


    Size and Interface Effects on Thermal Conductivity of Superlattices and Periodic Thin-Film Structures
    journal, May 1997


    A Quantum-statistical Theory of Transport Processes
    journal, October 1956

    • Mori, Hazime
    • Journal of the Physical Society of Japan, Vol. 11, Issue 10
    • DOI: 10.1143/jpsj.11.1029

    Epitaxial growth of Si 1− x Ge x on Si(100)2 × 1: A molecular-dynamics study
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    • Ethier, Stéphane; Lewis, Laurent J.
    • Journal of Materials Research, Vol. 7, Issue 10
    • DOI: 10.1557/jmr.1992.2817

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