Cited by 391Thermal properties of materialsThermoelastic and Magnetoelastic PhenomenaThermal Radiation and Cooling Technologies

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Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics

Henry, Asegun S., Chen, Gang·2008·Journal of Computational and Theoretical Nanoscience

DOI 10.1166/jctn.2008.2454

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Abstract

Although the thermal conductivity of silicon has been studied before, current estimations for the phonon mean free paths have not provided full explanation of the strong size effects experimentally observed for various silicon micro and nanostructures. Since phonon relaxation time models are mostly semi-empirical, the mean free paths cannot be determined reliably and questions remain as to which polarizations, frequencies and wavelengths are dominant heat carriers. Here we have used a combination of equilibrium molecular dynamics simulations and lattice dynamics calculations to fully detail the spectral dependence of phonon transport properties in bulk silicon. By considering the frequency dependence of the specific heat, group velocities and mean free paths, we address these unresolved questions and examine the errors associated with isotropic and frequency averaged approximations. Simulation details, such as the convergence of results on the simulation time and extraction of phonon transport properties in different crystallographic directions, are also discussed.

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The Physics of Phonons
Srivastava, G. P., & Kresin, V. Z. (1991) · Physics Today · doi:10.1063/1.2810367 · Cited by 538

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Authors: Henry, A. S., & Chen, G.
Affiliations: Massachusetts Institute of Technology (US)
ORCID: Henry, Asegun S.
Chen, Gang
Venue: Journal of Computational and Theoretical Nanoscience
Publisher: American Scientific Publishers
Published: 2008-02-01
Volume: 5
Issue: 2
Pages: 141-152
ISSN: 1546-1955 (ISSN-L)
1546-1963
DOI: 10.1166/jctn.2008.2454
OpenAlex: W1674528819
Cited by: 391
References: 1
Citations by year: 2026: 6 · 2025: 11 · 2024: 11 · 2023: 11 · 2022: 13 · 2021: 19 · 2020: 12 · 2019: 31 · 2018: 25 · 2017: 32 · 2016: 33 · 2015: 33 · 2014: 33 · 2013: 36 · 2012: 26
FWCI: 9.86
Type: journal article
Language: en
Open access: closed
Locations: Journal of Computational and Theoretical Nanoscience (publishedVersion)
Funders: U.S. Department of Energy
National Aeronautics and Space Administration
Intel Corporation
Topics: Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
Physical Sciences › Engineering › Mechanics of Materials › Thermoelastic and Magnetoelastic Phenomena
Physical Sciences › Engineering › Civil and Structural Engineering › Thermal Radiation and Cooling Technologies
Keywords: silicon, phonon transport, thermal conductivity, phonon mean free path, phonon relaxation time, size effect, phonon group velocity, phonon specific heat, frequency dependence, anisotropy, lattice dynamics, molecular dynamics

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Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics

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