Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics
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 discovery that micron-long mean free paths contribute substantially to thermal conductivity at room temperature and above suggests that silicon-based devices may have thermal management challenges in structures much larger than traditionally expected.
“Our discovery that micron-long MFPs contribute substantially to k at room temperature and above suggests that silicon-based devices may have thermal management challenges in structures much larger than traditionally expected 10,12 .”
From Broadband phonon mean free path contributions to thermal conductivity measured using frequency domain thermoreflectance (2013) · cites this paper as [10]
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- Authors
- Henry, A. S., & Chen, G.
- Affiliations
- Massachusetts Institute of Technology (US)
- 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
- 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
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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