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Comparison of atomic-level simulation methods for computing thermal conductivity
Abstract
We compare the results of equilibrium and nonequilibrium methods to compute thermal conductivity. Using Sillinger-Weber silicon as a model system, we address issues related to nonlinear response, thermal equilibration, and statistical averaging. In addition, we present an analysis of finite-size effects and demonstrate how reliable results can be obtained when using nonequilibrium methods by extrapolation to an infinite system size. For the equilibrium Green-Kubo method, we show that results for the thermal conductivity are insensitive to the choice of the definition of local energy from the many-body part of the potential. Finally, we show that the results obtained by the equilibrium and nonequilibrium methods are consistent with each other and for the case of Si are in reasonable agreement with experimental results.
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Cited by
Cahill, D. G., Ford, W. K., Goodson, K. E., Mahan, G. D., Majumdar, A., Maris, H. J., Merlin, R., & Phillpot, S. R. (2003) · Journal of Applied Physics · doi:10.1063/1.1524305 · Cited by 2,825
Self-citationNanoscale 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
Self-citationIntrinsic 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
Ultralow Thermal Conductivity in Disordered, Layered WSe 2 Crystals
Chiritescu, C., Cahill, D. G., Nguyen, N., Johnson, D., Bodapati, A., Keblinski, P., & Zschack, P. (2007) · Science · doi:10.1126/science.1136494 · Cited by 854
Self-citationHeat transport in silicon from first-principles calculations
Esfarjani, K., Chen, G., & Stokes, H. T. (2011) · Physical Review B · doi:10.1103/physrevb.84.085204 · Cited by 759
Metadata
- Authors
- Schelling, P. K., Phillpot, S. R., & Keblinski, P.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2002-04-04
- Volume
- 65
- Issue
- 14
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1981922743
- Cited by
- 1,608
- References
- 0
- FWCI
- 8.66
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schelling, P. K., Phillpot, S. R., & Keblinski, P. (2002). Comparison of atomic-level simulation methods for computing thermal conductivity. Physical Review B. https://doi.org/10.1103/physrevb.65.144306
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