Molecular dynamics simulations of thermal conductivity of silicon nanotubes

Yuk Wai Tang, Zhen Huang, Xinwei Wang, Xiao C Zeng

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We use nonequilibrium molecular dynamics simulations to calculate thermal conductivity of single-walled silicon nanotubes (SWSNT). Using a Stillinger and Weber potential for interactions between silicon, we first apply a heat bath-heat sink method on bulk silicon crystal and find that the result of thermal conductivity at a temperature of 500 K that agrees with literature value. We then apply the same method on SWSNT and find that thermal conductivities at temperatures of 400 and 600 K are similar to the bulk case. The results indicate that the phonon transport properties of silicon are not much affected by the nanotube structure.

Original languageEnglish (US)
Pages (from-to)824-829
Number of pages6
JournalJournal of Computational and Theoretical Nanoscience
Volume3
Issue number5
DOIs
StatePublished - Dec 29 2006

Fingerprint

Silicon
Thermal Conductivity
Nanotubes
Molecular Dynamics Simulation
Molecular dynamics
Thermal conductivity
nanotubes
thermal conductivity
molecular dynamics
Computer simulation
silicon
simulation
Non-equilibrium Molecular Dynamics
Heat Bath
heat sinks
Transport Properties
Heat sinks
Phonon
Transport properties
baths

Keywords

  • Molecular simulations
  • Silicon nanotubes
  • Thermal conductivity

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

Cite this

Molecular dynamics simulations of thermal conductivity of silicon nanotubes. / Tang, Yuk Wai; Huang, Zhen; Wang, Xinwei; Zeng, Xiao C.

In: Journal of Computational and Theoretical Nanoscience, Vol. 3, No. 5, 29.12.2006, p. 824-829.

Research output: Contribution to journalArticle

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AB - We use nonequilibrium molecular dynamics simulations to calculate thermal conductivity of single-walled silicon nanotubes (SWSNT). Using a Stillinger and Weber potential for interactions between silicon, we first apply a heat bath-heat sink method on bulk silicon crystal and find that the result of thermal conductivity at a temperature of 500 K that agrees with literature value. We then apply the same method on SWSNT and find that thermal conductivities at temperatures of 400 and 600 K are similar to the bulk case. The results indicate that the phonon transport properties of silicon are not much affected by the nanotube structure.

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