TY - JOUR
T1 - Prediction of thermal conductivity in dielectrics using fast, spectrally-resolved phonon transport simulations
AU - Harter, Jackson R.
AU - Hosseini, S. Aria
AU - Palmer, Todd S.
AU - Greaney, P. Alex
N1 - Funding Information:
The authors thank Sebastian Schunert and Yaqi Wang at INL for their invaluable knowledge and assistance. This research made use of the resources of the High-Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities under Contract No. DE-AC07-05ID14517. We also acknowledge the support of Pacific Northwest National Laboratory.
Funding Information:
The authors thank Sebastian Schunert and Yaqi Wang at INL for their invaluable knowledge and assistance. This research made use of the resources of the High-Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities under Contract No. DE-AC07-05ID14517. We also acknowledge the support of Pacific Northwest National Laboratory.
Publisher Copyright:
© 2019 Elsevier Ltd
PY - 2019/12
Y1 - 2019/12
N2 - We present a new method for predicting effective thermal conductivity (κeff) 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 μm 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. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations.
AB - We present a new method for predicting effective thermal conductivity (κeff) 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 μm 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. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations.
UR - https://www.scopus.com/pages/publications/85071485340
UR - https://www.mendeley.com/catalogue/70ee7391-da08-38e0-8187-7bc46c435e07/
U2 - 10.1016/j.ijheatmasstransfer.2019.118595
DO - 10.1016/j.ijheatmasstransfer.2019.118595
M3 - Article
AN - SCOPUS:85071485340
SN - 0017-9310
VL - 144
JO - International Journal of Heat and Mass Transfer
JF - International Journal of Heat and Mass Transfer
M1 - 118595
ER -