Perspective on ab initio phonon thermal transport
Abstract
Coupling of the Peierls-Boltzmann equation with density functional theory paved the way for predictive thermal materials discovery and a variety of new physical insights into vibrational transport behaviors. Here, rapid theoretical and numerical developments have generated a wealth of thermal conductivity data and understanding of a wide variety of materials—1D, 2D, and bulk—for thermoelectric and thermal management applications. Nonetheless, modern ab initio descriptions of phonon thermal transport face challenges regarding the effects of defects, disorder, structural complexity, strong anharmonicity, quasiparticle couplings, and time and spatially varying perturbations. Highlighting recent research on these issues, this perspective explores opportunities to expand current ab initio phonon transport techniques beyond the paradigm of weakly perturbed crystals, to the wider variety of materials possible. Recent developments in phonon-defect interactions, complexity, disorder and anharmonicity, hydrodynamic transport, and the rising roles of molecular dynamics simulations, high throughput, and machine learning tools are included in this perspective. Lastly, as more sophisticated theoretical and computational methods continue to advance thermal transport predictions, novel vibrational physics and thermally functional materials will be discovered for improved energy technologies.
- Authors:
-
[1];
[3];
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- S P Pune Univ., Ganeshkhind (India)
- Univ. of California, Berkeley, CA (United States)
- French Atomic Energy Commission (CEA), Grenoble (France)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1550742
- Alternate Identifier(s):
- OSTI ID: 1546860
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 126; Journal Issue: 5; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Lindsay, Lucas R., Katre, Ankita, Cepellotti, Andrea, and Mingo, Natalio. Perspective on ab initio phonon thermal transport. United States: N. p., 2019.
Web. doi:10.1063/1.5108651.
Lindsay, Lucas R., Katre, Ankita, Cepellotti, Andrea, & Mingo, Natalio. Perspective on ab initio phonon thermal transport. United States. https://doi.org/10.1063/1.5108651
Lindsay, Lucas R., Katre, Ankita, Cepellotti, Andrea, and Mingo, Natalio. Mon .
"Perspective on ab initio phonon thermal transport". United States. https://doi.org/10.1063/1.5108651. https://www.osti.gov/servlets/purl/1550742.
@article{osti_1550742,
title = {Perspective on ab initio phonon thermal transport},
author = {Lindsay, Lucas R. and Katre, Ankita and Cepellotti, Andrea and Mingo, Natalio},
abstractNote = {Coupling of the Peierls-Boltzmann equation with density functional theory paved the way for predictive thermal materials discovery and a variety of new physical insights into vibrational transport behaviors. Here, rapid theoretical and numerical developments have generated a wealth of thermal conductivity data and understanding of a wide variety of materials—1D, 2D, and bulk—for thermoelectric and thermal management applications. Nonetheless, modern ab initio descriptions of phonon thermal transport face challenges regarding the effects of defects, disorder, structural complexity, strong anharmonicity, quasiparticle couplings, and time and spatially varying perturbations. Highlighting recent research on these issues, this perspective explores opportunities to expand current ab initio phonon transport techniques beyond the paradigm of weakly perturbed crystals, to the wider variety of materials possible. Recent developments in phonon-defect interactions, complexity, disorder and anharmonicity, hydrodynamic transport, and the rising roles of molecular dynamics simulations, high throughput, and machine learning tools are included in this perspective. Lastly, as more sophisticated theoretical and computational methods continue to advance thermal transport predictions, novel vibrational physics and thermally functional materials will be discovered for improved energy technologies.},
doi = {10.1063/1.5108651},
journal = {Journal of Applied Physics},
number = 5,
volume = 126,
place = {United States},
year = {Mon Aug 05 00:00:00 EDT 2019},
month = {Mon Aug 05 00:00:00 EDT 2019}
}
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Figures / Tables:
Figure 1: Defect-mediated lattice thermal conductivity (κ) of 3C-SiC (curves – calculated; symbols – measured) as a function of temperature for varying defects (N and B substitutions) and concentrations. All curves include ab initio three-phonon scattering (Anh). The yellow dashed curve includes phonon-isotope scattering; the blue curves include N substitutionmore »
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- Jain, Ankit; Yu, Ying-Ju; McGaughey, Alan J. H.
- Carnegie Mellon University
Thermal conductivity of compound semiconductors: Interplay of mass density and acoustic-optical phonon frequency gap
text, January 2014
- Jain, Ankit; McGaughey, Alan J. H.
- Carnegie Mellon University
Second sound in solids [Второй звук в твердом теле]
journal, January 1968
- Pitaevskii, Lev P.
- Uspekhi Fizicheskih Nauk, Vol. 95, Issue 5
Thermal Conductivity of Glasses: Theory and Application to Amorphous Si
journal, March 1990
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Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation
text, January 2013
- Larkin, Jason M.; McGaughey, Alan J. H.
- Carnegie Mellon University
EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
text, January 2010
- Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.
- arXiv
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
text, January 2014
- Tadano, Terumasa; Gohda, Yoshihiro; Tsuneyuki, Shinji
- arXiv
Distribution of phonon lifetime in Brillouin zone
text, January 2015
- Togo, Atsushi; Chaput, Laurent; Tanaka, Isao
- arXiv
The Non-Perturbative Quantum Nature of the Dislocation-Phonon Interaction
text, January 2016
- Li, Mingda; Ding, Zhiwei; Meng, Qingping
- arXiv
Mode-decomposition based on crystallographic symmetry in the band-unfolding method
text, January 2016
- Ikeda, Yuji; Carreras, Abel; Seko, Atsuto
- arXiv
Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles
text, January 2018
- Fu, Yuhao; Singh, David J.
- arXiv
Works referencing / citing this record:
Phonon Thermal Hall Effect in Strontium Titanate
journal, March 2020
- Li, Xiaokang; Fauqué, Benoît; Zhu, Zengwei
- Physical Review Letters, Vol. 124, Issue 10
Charting Lattice Thermal Conductivity of Inorganic Crystals
preprint, January 2020
- Zhu, Taishan; Gong, Sheng; Xie, Tian
- arXiv
Thermoelectricity of Tin Selenide Monolayers Across a Structural Phase Transition
text, January 2020
- Villanova, John W.; Barraza-Lopez, Salvador
- arXiv
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