Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

Harter, Jackson R; Palmer, Todd; Greaney, P. Alex

doi:10.1016/bs.aiht.2020.07.004

Title: Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

Journal Article · Tue Sep 29 00:00:00 EDT 2020 · Advances in Heat Transfer

DOI:https://doi.org/10.1016/bs.aiht.2020.07.004· OSTI ID:1698009

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

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

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($$\kappa_{\textrm{eff}}$$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

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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:: 1698009

Report Number(s):: INL/JOU-20-58945-Rev000; TRN: US2204800

Journal Information:: Advances in Heat Transfer, Vol. 52; ISSN 0065-2717

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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phonon transport
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Title: Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

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