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Effect of wave versus particle phonon nature in thermal transport through nanostructures
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Chakraborty, Dhritiman, Karamitaheri, Hossein, de Sousa Oliveira, Laura and Neophytou, Neophytos (2020) Effect of wave versus particle phonon nature in thermal transport through nanostructures. Computational Materials Science, 180 . 109712. doi:10.1016/j.commatsci.2020.109712 ISSN 0927-0256.
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WRAP-effect-wave-versus-particle-phonon-nature-thermal-transport-through-nanostructures-Chakraborty-2020.pdf - Accepted Version - Requires a PDF viewer. Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0. Download (2077Kb) | Preview |
Official URL: http://dx.doi.org/10.1016/j.commatsci.2020.109712
Abstract
Comprehensive understanding of thermal transport in nanostructured materials needs large scale simulations bridging length scales dictated by different physics related to the wave versus particle nature of phonons. Yet, available computational approaches implicitly treat phonons as either just waves or as particles. In this work, using a full wave-based Non-Equilibrium Green's Function (NEGF) method, and a particle-based ray-tracing Monte Carlo (MC) approach, we investigate the qualitative differences in the wave and particle-based phonon transport at the vicinity of nanoscale features. For the simple example of a nanoporous geometry, we show that phonon transmission agrees very well for both methods with an error margin of ±15%, across phonon wavelengths even for features with sizes down to 3–4 nm. For cases where phonons need to squeeze in smaller regions to propagate, we find that MC underestimates the transmission of long wavelength phonons whereas wave treatment within NEGF indicates that those long wavelength phonons can propagate more easily. We also find that particle-based simulation methods are somewhat more sensitive to structural variations compared to the wave-based NEGF method. The insight extracted from comparing wave and particle methods can be used to provide a better and more complete understanding of phonon transport in nanomaterials.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QA Mathematics Q Science > QC Physics T Technology > T Technology (General) T Technology > TA Engineering (General). Civil engineering (General) T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||
Library of Congress Subject Headings (LCSH): | Green's functions , Monte Carlo method , Nanostructured materials, Phonons, Phonons -- Transport properties , Thermal conductivity , Nanotechnology , Thermoelectric materials | ||||||||
Journal or Publication Title: | Computational Materials Science | ||||||||
Publisher: | Elsevier Science BV | ||||||||
ISSN: | 0927-0256 | ||||||||
Official Date: | July 2020 | ||||||||
Dates: |
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Volume: | 180 | ||||||||
Article Number: | 109712 | ||||||||
DOI: | 10.1016/j.commatsci.2020.109712 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 6 April 2020 | ||||||||
Date of first compliant Open Access: | 2 April 2021 | ||||||||
RIOXX Funder/Project Grant: |
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