Deviational simulation of phonon transport in graphene ribbons with ab initio scattering
We present a deviational Monte Carlo method for solving the Boltzmann-Peierls equation with ab initio 3-phonon scattering, for temporally and spatially dependent thermal transport problems in arbitrary geometries. Phonon dispersion relations and transition rates for graphene are obtained from densit...
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| Format: | Article |
| Language: | en_US |
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American Physical Society
2015
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| Online Access: | http://hdl.handle.net/1721.1/97451 https://orcid.org/0000-0002-1670-2264 |
| _version_ | 1826204730127286272 |
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| author | Landon, Colin D. Hadjiconstantinou, Nicolas |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Landon, Colin D. Hadjiconstantinou, Nicolas |
| author_sort | Landon, Colin D. |
| collection | MIT |
| description | We present a deviational Monte Carlo method for solving the Boltzmann-Peierls equation with ab initio 3-phonon scattering, for temporally and spatially dependent thermal transport problems in arbitrary geometries. Phonon dispersion relations and transition rates for graphene are obtained from density functional theory calculations. The ab initio scattering operator is simulated by an energy-conserving stochastic algorithm embedded within a deviational, low-variance Monte Carlo formulation. The deviational formulation ensures that simulations are computationally feasible for arbitrarily small temperature differences, while the stochastic treatment of the scattering operator is both efficient and exhibits no timestep error. The proposed method, in which geometry and phonon-boundary scattering are explicitly treated, is extensively validated by comparison to analytical results, previous numerical solutions and experiments. It is subsequently used to generate solutions for heat transport in graphene ribbons of various geometries and evaluate the validity of some common approximations found in the literature. Our results show that modeling transport in long ribbons of finite width using the homogeneous Boltzmann equation and approximating phonon-boundary scattering using an additional homogeneous scattering rate introduces an error on the order of 10% at room temperature, with the maximum deviation reaching 30% in the middle of the transition regime. |
| first_indexed | 2024-09-23T13:00:29Z |
| format | Article |
| id | mit-1721.1/97451 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:00:29Z |
| publishDate | 2015 |
| publisher | American Physical Society |
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| spelling | mit-1721.1/974512022-09-28T11:23:14Z Deviational simulation of phonon transport in graphene ribbons with ab initio scattering Landon, Colin D. Hadjiconstantinou, Nicolas Massachusetts Institute of Technology. Department of Mechanical Engineering Landon, Colin D. Hadjiconstantinou, Nicolas We present a deviational Monte Carlo method for solving the Boltzmann-Peierls equation with ab initio 3-phonon scattering, for temporally and spatially dependent thermal transport problems in arbitrary geometries. Phonon dispersion relations and transition rates for graphene are obtained from density functional theory calculations. The ab initio scattering operator is simulated by an energy-conserving stochastic algorithm embedded within a deviational, low-variance Monte Carlo formulation. The deviational formulation ensures that simulations are computationally feasible for arbitrarily small temperature differences, while the stochastic treatment of the scattering operator is both efficient and exhibits no timestep error. The proposed method, in which geometry and phonon-boundary scattering are explicitly treated, is extensively validated by comparison to analytical results, previous numerical solutions and experiments. It is subsequently used to generate solutions for heat transport in graphene ribbons of various geometries and evaluate the validity of some common approximations found in the literature. Our results show that modeling transport in long ribbons of finite width using the homogeneous Boltzmann equation and approximating phonon-boundary scattering using an additional homogeneous scattering rate introduces an error on the order of 10% at room temperature, with the maximum deviation reaching 30% in the middle of the transition regime. Singapore-MIT Alliance for Research and Technology American Society for Engineering Education. National Defense Science and Engineering Graduate Fellowship National Science Foundation (U.S.). Graduate Research Fellowship 2015-06-17T14:59:48Z 2015-06-17T14:59:48Z 2014-10 2014-04 Article http://purl.org/eprint/type/JournalArticle 0021-8979 1089-7550 http://hdl.handle.net/1721.1/97451 Landon, Colin D., and Nicolas G. Hadjiconstantinou. “Deviational Simulation of Phonon Transport in Graphene Ribbons with Ab Initio Scattering.” Journal of Applied Physics 116, no. 16 (October 28, 2014): 163502. © 2014 AIP Publishing LLC https://orcid.org/0000-0002-1670-2264 en_US http://dx.doi.org/10.1063/1.4898090 Journal of Applied Physics Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society MIT web domain |
| spellingShingle | Landon, Colin D. Hadjiconstantinou, Nicolas Deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| title | Deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| title_full | Deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| title_fullStr | Deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| title_full_unstemmed | Deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| title_short | Deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| title_sort | deviational simulation of phonon transport in graphene ribbons with ab initio scattering |
| url | http://hdl.handle.net/1721.1/97451 https://orcid.org/0000-0002-1670-2264 |
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