Prediction of thermal conductivity in dielectrics using fast, spectrally-resolved phonon transport simulations

Harter, Jackson R.; Hosseini, S. Aria; Palmer, Todd S.; Greaney, P. Alex

doi:10.1016/j.ijheatmasstransfer.2019.118595

Title: Prediction of thermal conductivity in dielectrics using fast, spectrally-resolved phonon transport simulations

Journal Article · Fri Aug 30 00:00:00 EDT 2019 · International Journal of Heat and Mass Transfer

DOI:https://doi.org/10.1016/j.ijheatmasstransfer.2019.118595· OSTI ID:1647154

^[1]; Hosseini, S. Aria ^[2]; Palmer, Todd S. ^[3]; Greaney, P. Alex ^[2]

Oregon State Univ., Corvallis, OR (United States); Idaho National Lab. (INL), Idaho Falls, ID (United States)
Univ. of California, Riverside, CA (United States)
Oregon State Univ., Corvallis, OR (United States)

We present a new method for predicting effective thermal conductivity in materials, informed by ab initio material property simulations. Using the Boltzmann transport equation in a self-adjoint angular flux formulation, we performed simulations in silicon at room temperatures over length scales varying from 10 nm to 10 micron and report temperature distributions, spectral heat flux and thermal conductivity. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. In this method, a closure term is introduced to the transport equation which acts as a redistribution kernel for the total energy bath of the system. This term is an effective indicator of the degree of disorder between the spectral phonon radiance and the angular phonon intensity of the transport system. In conclusion, we employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations.

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Research Organization:: Idaho National Lab. (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1647154

Report Number(s):: INL/JOU-20-58226-Rev000; TRN: US2202985

Journal Information:: International Journal of Heat and Mass Transfer, Vol. 144, Issue N/A; ISSN 0017-9310

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: Prediction of thermal conductivity in dielectrics using fast, spectrally-resolved phonon transport simulations

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