TY - GEN
T1 - Spectrally-resolved Electron Transport for Thermal Property Prediction
AU - Harter, Jackson R.
AU - Zhou, Shuxiang
AU - Schunert, Sebastian
AU - Jokisaari, Andrea
AU - Greaney, P. Alex
N1 - Funding Information:
The authors thank Aria Hosseini for generating material properties for the transport simulations. We also thank Todd Palmer and Yaqi Wang for their helpful discussions. This work was supported through the INL Laboratory Directed Research & Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07-05ID14517; proposal 20A1049-012FP. 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.
Publisher Copyright:
© 2022 Proceedings of the International Conference on Physics of Reactors, PHYSOR 2022. All Rights Reserved.
PY - 2022
Y1 - 2022
N2 - In this work, we describe our progress and methods to simulate thermal electron transport in materials for the purposes of thermal property prediction. We harness the Boltzmann transport equation (BTE) in SAAF (self-adjoint angular flux) form, discretized in space by the finite element method and angle by the discrete ordinates method, using the MOOSE (Multiphysics Object Oriented Simulation Environment) [1] framework to simulate thermal electron transport in real materials. These methods are consumers of “cross-section” data obtained from density functional theory calculations. We introduce Boltzmann, an open source carrier transport code built within the MOOSE framework, which will soon be publicly available. We demonstrate the effectiveness of our explicitly coupled (in temperature and Fermi energy) thermal electron transport method (in the absence of electric fields) for the prediction of thermal and electrical conductivity, thermal and electrical flux, and heat capacity in thin films of silicon.
AB - In this work, we describe our progress and methods to simulate thermal electron transport in materials for the purposes of thermal property prediction. We harness the Boltzmann transport equation (BTE) in SAAF (self-adjoint angular flux) form, discretized in space by the finite element method and angle by the discrete ordinates method, using the MOOSE (Multiphysics Object Oriented Simulation Environment) [1] framework to simulate thermal electron transport in real materials. These methods are consumers of “cross-section” data obtained from density functional theory calculations. We introduce Boltzmann, an open source carrier transport code built within the MOOSE framework, which will soon be publicly available. We demonstrate the effectiveness of our explicitly coupled (in temperature and Fermi energy) thermal electron transport method (in the absence of electric fields) for the prediction of thermal and electrical conductivity, thermal and electrical flux, and heat capacity in thin films of silicon.
KW - Boltzmann transport
KW - MOOSE
KW - Material properties
KW - Thermal electron transport
UR - http://www.scopus.com/inward/record.url?scp=85184961837&partnerID=8YFLogxK
U2 - 10.13182/PHYSOR22-37702
DO - 10.13182/PHYSOR22-37702
M3 - Conference contribution
AN - SCOPUS:85184961837
T3 - Proceedings of the International Conference on Physics of Reactors, PHYSOR 2022
SP - 2490
EP - 2499
BT - Proceedings of the International Conference on Physics of Reactors, PHYSOR 2022
PB - American Nuclear Society
T2 - 2022 International Conference on Physics of Reactors, PHYSOR 2022
Y2 - 15 May 2022 through 20 May 2022
ER -