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Assessing the applicability of quantum corrections to classical thermal conductivity predictions
Abstract
The validity of the commonly used quantum corrections for mapping a classically predicted thermal conductivity onto a corresponding quantum value are assessed by self-consistently predicting the classical and quantum thermal conductivities of a crystalline silicon system via lattice-dynamics calculations. Applying the quantum corrections to the classical predictions, with or without the zero-point energy, does not bring them into better agreement with the quantum predictions compared to the uncorrected classical values above temperatures of 200 K. By examining the mode dependence of the phonon properties, we demonstrate that thermal conductivity cannot be quantum corrected on a system level. We explore the source of the differences in the quantum and classical phonon relaxation times on a mode-by-mode basis.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Intrinsic lattice thermal conductivity of semiconductors from first principles
Broido, D. A., Malorny, M., Birner, G., Mingo, N., & Stewart, D. A. (2007) · Applied Physics Letters · doi:10.1063/1.2822891 · Cited by 978
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Nanoscale thermal transport. II. 2003–2012
Cahill, D. G., Braun, P. V., Chen, G., Clarke, D. R., Fan, S., Goodson, K. E., Keblinski, P., King, W. P., Mahan, G. D., Majumdar, A., et al. (2014) · Applied Physics Reviews · doi:10.1063/1.4832615 · Cited by 1,763
Principles of photothermal gas-phase heterogeneous CO2 catalysis
Ghoussoub, M., Xia, M., Duchesne, P. N., Segal, D., & Ozin, G. (2019) · Energy & Environmental Science · doi:10.1039/c8ee02790k · Cited by 531
Size effects in molecular dynamics thermal conductivity predictions
Sellan, D. P., Landry, E. S., Turney, J. E., McGaughey, A. J. H., & Amon, C. H. (2010) · Physical Review B · doi:10.1103/physrevb.81.214305 · Cited by 507
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Metadata
- Authors
- Turney, J. E., McGaughey, A. J. H., & Amon, C. H.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2009-06-25
- Volume
- 79
- Issue
- 22
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1983699592
- Cited by
- 214
- References
- 2
- FWCI
- 5.90
- Type
- journal article
- Language
- en
- Open access
- closed
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- Turney, J. E., McGaughey, A. J. H., & Amon, C. H. (2009). Assessing the applicability of quantum corrections to classical thermal conductivity predictions. Physical Review B. https://doi.org/10.1103/physrevb.79.224305
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