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Title: Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions

Abstract

We have developed a stable and efficient kernel method to compute thermal transport in open systems, based on the scattering-matrix approach. This method is applied to compute the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have found that beyond a threshold diameter of 7 nm, transmission spectra and contact conductances scale with the cross section of the contact surface, whereas deviations from this general trend are observed in thinner wires. This result allows us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those tractable with atomistic simulations, and indicate the characteristic size beyond which atomistic systems can in principle be treated accurately by mean-field theories. Our calculations also elucidate how dimensionality reduction and shape affect interfacial heat transport.

Authors:
;  [1]
  1. Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz (Germany)
Publication Date:
OSTI Identifier:
21596872
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 11; Other Information: DOI: 10.1103/PhysRevB.84.115423; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CROSS SECTIONS; HEAT TRANSFER; INTERFACES; MEAN-FIELD THEORY; NANOSTRUCTURES; QUANTUM WIRES; SCATTERING; SILICON; SIMULATION; SPECTRA; SURFACES; TRANSMISSION; ELEMENTS; ENERGY TRANSFER; SEMIMETALS

Citation Formats

Duchemin, Ivan, and Donadio, Davide. Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions. United States: N. p., 2011. Web. doi:10.1103/PHYSREVB.84.115423.
Duchemin, Ivan, & Donadio, Davide. Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions. United States. doi:10.1103/PHYSREVB.84.115423.
Duchemin, Ivan, and Donadio, Davide. Thu . "Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions". United States. doi:10.1103/PHYSREVB.84.115423.
@article{osti_21596872,
title = {Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions},
author = {Duchemin, Ivan and Donadio, Davide},
abstractNote = {We have developed a stable and efficient kernel method to compute thermal transport in open systems, based on the scattering-matrix approach. This method is applied to compute the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have found that beyond a threshold diameter of 7 nm, transmission spectra and contact conductances scale with the cross section of the contact surface, whereas deviations from this general trend are observed in thinner wires. This result allows us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those tractable with atomistic simulations, and indicate the characteristic size beyond which atomistic systems can in principle be treated accurately by mean-field theories. Our calculations also elucidate how dimensionality reduction and shape affect interfacial heat transport.},
doi = {10.1103/PHYSREVB.84.115423},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 11,
volume = 84,
place = {United States},
year = {2011},
month = {9}
}