Perspective on ab initio phonon thermal transport

Lindsay, Lucas R.; Katre, Ankita; Cepellotti, Andrea; Mingo, Natalio

doi:10.1063/1.5108651

Title: Perspective on ab initio phonon thermal transport

Journal Article · 04 August 2019 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5108651 · OSTI ID:1550742

^[1]; Katre, Ankita ^[2];

^[3]; Mingo, Natalio ^[4]

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)

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1550742

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 5 Vol. 126; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 − x alloys from first principles Li, Wu; Lindsay, L.; Broido, D. A. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174307	journal	November 2012
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Effect of nitrogen and vacancy defects on the thermal conductivity of diamond: An ab initio Green's function approach Katcho, N. A.; Carrete, J.; Li, Wu Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevB.90.094117	journal	September 2014
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Efficient approach for modeling phonon transmission probability in nanoscale interfacial thermal transport Ong, Zhun-Yong; Zhang, Gang Physical Review B, Vol. 91, Issue 17 https://doi.org/10.1103/PhysRevB.91.174302	journal	May 2015
Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO 3 with first-principles anharmonic force constants Tadano, Terumasa; Tsuneyuki, Shinji Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054301	journal	August 2015
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Reliability of Raman measurements of thermal conductivity of single-layer graphene due to selective electron-phonon coupling: A first-principles study Vallabhaneni, Ajit K.; Singh, Dhruv; Bao, Hua Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.125432	journal	March 2016
Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity Li, Wu; Carrete, Jesús; Madsen, Georg K. H. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.205203	journal	May 2016
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF 3 van Roekeghem, Ambroise; Carrete, Jesús; Mingo, Natalio Physical Review B, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevB.94.020303	journal	July 2016
Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide Protik, Nakib Haider; Carrete, Jesús; Katcho, Nebil A. Physical Review B, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevB.94.045207	journal	July 2016
Boron arsenide phonon dispersion from inelastic x-ray scattering: Potential for ultrahigh thermal conductivity Ma, Hao; Li, Chen; Tang, Shixiong Physical Review B, Vol. 94, Issue 22 https://doi.org/10.1103/PhysRevB.94.220303	journal	December 2016
Mode decomposition based on crystallographic symmetry in the band-unfolding method Ikeda, Yuji; Carreras, Abel; Seko, Atsuto Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024305	journal	January 2017
First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs Liu, Te-Huan; Zhou, Jiawei; Liao, Bolin Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075206	journal	February 2017
Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P. Physical Review B, Vol. 95, Issue 8 https://doi.org/10.1103/PhysRevB.95.085310	journal	February 2017
Hydrodynamic phonon drift and second sound in a (20,20) single-wall carbon nanotube Lee, Sangyeop; Lindsay, Lucas Physical Review B, Vol. 95, Issue 18 https://doi.org/10.1103/PhysRevB.95.184304	journal	May 2017
Experimental metrology to obtain thermal phonon transmission coefficients at solid interfaces Hua, Chengyun; Chen, Xiangwen; Ravichandran, Navaneetha K. Physical Review B, Vol. 95, Issue 20 https://doi.org/10.1103/PhysRevB.95.205423	journal	May 2017
Ab initio phonon scattering by dislocations Wang, Tao; Carrete, Jesús; van Roekeghem, Ambroise Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/PhysRevB.95.245304	journal	June 2017
First-principles Green-Kubo method for thermal conductivity calculations Kang, Jun; Wang, Lin-Wang Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRevB.96.020302	journal	July 2017
The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevB.96.100301	journal	September 2017
Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids Feng, Tianli; Lindsay, Lucas; Ruan, Xiulin Physical Review B, Vol. 96, Issue 16 https://doi.org/10.1103/PhysRevB.96.161201	journal	October 2017
Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study Norouzzadeh, Payam; Krasinski, Jerzy S.; Tadano, Terumasa Physical Review B, Vol. 96, Issue 24 https://doi.org/10.1103/PhysRevB.96.245201	journal	December 2017
Ab initio phonon point defect scattering and thermal transport in graphene Polanco, Carlos A.; Lindsay, Lucas Physical Review B, Vol. 97, Issue 1 https://doi.org/10.1103/PhysRevB.97.014303	journal	January 2018
Understanding lattice thermal conductivity in thermoelectric clathrates: A density functional theory study on binary Si-based type-I clathrates Euchner, Holger; Pailhès, Stéphane; Giordano, Valentina M. Physical Review B, Vol. 97, Issue 1 https://doi.org/10.1103/PhysRevB.97.014304	journal	January 2018
Propagating elastic vibrations dominate thermal conduction in amorphous silicon Moon, Jaeyun; Latour, Benoit; Minnich, Austin J. Physical Review B, Vol. 97, Issue 2 https://doi.org/10.1103/PhysRevB.97.024201	journal	January 2018
Phonon hydrodynamics for nanoscale heat transport at ordinary temperatures Guo, Yangyu; Wang, Moran Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRevB.97.035421	journal	January 2018
Role of hydrodynamic viscosity on phonon transport in suspended graphene Li, Xun; Lee, Sangyeop Physical Review B, Vol. 97, Issue 9 https://doi.org/10.1103/PhysRevB.97.094309	journal	March 2018
Influence of point defects on the thermal conductivity in FeSi Stern, Robin; Wang, Tao; Carrete, Jesús Physical Review B, Vol. 97, Issue 19 https://doi.org/10.1103/PhysRevB.97.195201	journal	May 2018
Thermal conductivity of InN with point defects from first principles Polanco, Carlos A.; Lindsay, Lucas Physical Review B, Vol. 98, Issue 1 https://doi.org/10.1103/PhysRevB.98.014306	journal	July 2018
Unified first-principles theory of thermal properties of insulators Ravichandran, Navaneetha K.; Broido, David Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevB.98.085205	journal	August 2018
First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder Arrigoni, Marco; Carrete, Jesús; Mingo, Natalio Physical Review B, Vol. 98, Issue 11 https://doi.org/10.1103/PhysRevB.98.115205	journal	September 2018
Umklapp scattering is not necessarily resistive Ding, Zhiwei; Zhou, Jiawei; Song, Bai Physical Review B, Vol. 98, Issue 18 https://doi.org/10.1103/PhysRevB.98.180302	journal	November 2018
Symmetry-driven phonon chirality and transport in one-dimensional and bulk B a 3 N -derived materials Pandey, Tribhuwan; Polanco, Carlos A.; Cooper, Valentino R. Physical Review B, Vol. 98, Issue 24 https://doi.org/10.1103/PhysRevB.98.241405	journal	December 2018
Phonon-induced multicolor correlations in hBN single-photon emitters Feldman, Matthew A.; Puretzky, Alex; Lindsay, Lucas Physical Review B, Vol. 99, Issue 2 https://doi.org/10.1103/PhysRevB.99.020101	journal	January 2019
Phonon thermal conductance across GaN-AlN interfaces from first principles Polanco, Carlos A.; Lindsay, Lucas Physical Review B, Vol. 99, Issue 7 https://doi.org/10.1103/PhysRevB.99.075202	journal	February 2019
Crossover of ballistic, hydrodynamic, and diffusive phonon transport in suspended graphene Li, Xun; Lee, Sangyeop Physical Review B, Vol. 99, Issue 8 https://doi.org/10.1103/PhysRevB.99.085202	journal	February 2019
Phonon hydrodynamics, thermal conductivity, and second sound in two-dimensional crystals Scuracchio, P.; Michel, K. H.; Peeters, F. M. Physical Review B, Vol. 99, Issue 14 https://doi.org/10.1103/PhysRevB.99.144303	journal	April 2019
Intrinsically Minimal Thermal Conductivity in Cubic I−V−VI2 Semiconductors Morelli, D. T.; Jovovic, V.; Heremans, J. P. Physical Review Letters, Vol. 101, Issue 3, Article No. 035901 https://doi.org/10.1103/PhysRevLett.101.035901	journal	July 2008
Phonon Transport in Isotope-Disordered Carbon and Boron-Nitride Nanotubes: Is Localization Observable? Savić, Ivana; Mingo, Natalio; Stewart, Derek A. Physical Review Letters, Vol. 101, Issue 16 https://doi.org/10.1103/PhysRevLett.101.165502	journal	October 2008
Atomistic Simulations of Heat Transport in Silicon Nanowires Donadio, Davide; Galli, Giulia Physical Review Letters, Vol. 102, Issue 19 https://doi.org/10.1103/PhysRevLett.102.195901	journal	May 2009
Impact of Impurities on the Thermal Conductivity of Semiconductor Nanostructures: First-Principles Theory Gibbons, T. M.; Estreicher, S. K. Physical Review Letters, Vol. 102, Issue 25 https://doi.org/10.1103/PhysRevLett.102.255502	journal	June 2009
Thermal Conductivity of MgO Periclase from Equilibrium First Principles Molecular Dynamics de Koker, Nico Physical Review Letters, Vol. 103, Issue 12 https://doi.org/10.1103/PhysRevLett.103.125902	journal	September 2009
Thermal Conductivity of Periclase (MgO) from First Principles Stackhouse, Stephen; Stixrude, Lars; Karki, Bijaya B. Physical Review Letters, Vol. 104, Issue 20 https://doi.org/10.1103/PhysRevLett.104.208501	journal	May 2010
Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study Garg, Jivtesh; Bonini, Nicola; Kozinsky, Boris Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRevLett.106.045901	journal	January 2011
Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths Minnich, A. J.; Johnson, J. A.; Schmidt, A. J. Physical Review Letters, Vol. 107, Issue 9 https://doi.org/10.1103/PhysRevLett.107.095901	journal	August 2011
Anomalous Lattice Dynamics near the Ferroelectric Instability in PbTe Zhang, Yi; Ke, Xuezhi; Kent, Paul R. C. Physical Review Letters, Vol. 107, Issue 17 https://doi.org/10.1103/PhysRevLett.107.175503	journal	October 2011
Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds Skoug, Eric J.; Morelli, Donald T. Physical Review Letters, Vol. 107, Issue 23 https://doi.org/10.1103/PhysRevLett.107.235901	journal	November 2011
Thermal Conductivity and Large Isotope Effect in GaN from First Principles Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review Letters, Vol. 109, Issue 9 https://doi.org/10.1103/PhysRevLett.109.095901	journal	August 2012
Direct Measurement of Room-Temperature Nondiffusive Thermal Transport Over Micron Distances in a Silicon Membrane Johnson, Jeremy A.; Maznev, A. A.; Cuffe, John Physical Review Letters, Vol. 110, Issue 2 https://doi.org/10.1103/PhysRevLett.110.025901	journal	January 2013
Direct Solution to the Linearized Phonon Boltzmann Equation Chaput, Laurent Physical Review Letters, Vol. 110, Issue 26 https://doi.org/10.1103/PhysRevLett.110.265506	journal	June 2013
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review Letters, Vol. 111, Issue 2, Article No. 025901 https://doi.org/10.1103/PhysRevLett.111.025901	journal	July 2013
Role of Surface-Segregation-Driven Intermixing on the Thermal Transport through Planar Si / Ge Superlattices Chen, Peixuan; Katcho, N. A.; Feser, J. P. Physical Review Letters, Vol. 111, Issue 11 https://doi.org/10.1103/PhysRevLett.111.115901	journal	September 2013
Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics Li, C. W.; Hellman, O.; Ma, J. Physical Review Letters, Vol. 112, Issue 17 https://doi.org/10.1103/PhysRevLett.112.175501	journal	April 2014
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study Tadano, Terumasa; Gohda, Yoshihiro; Tsuneyuki, Shinji Physical Review Letters, Vol. 114, Issue 9 https://doi.org/10.1103/PhysRevLett.114.095501	journal	March 2015
Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study Liao, Bolin; Qiu, Bo; Zhou, Jiawei Physical Review Letters, Vol. 114, Issue 11 https://doi.org/10.1103/PhysRevLett.114.115901	journal	March 2015
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki Physical Review Letters, Vol. 115, Issue 20 https://doi.org/10.1103/PhysRevLett.115.205901	journal	November 2015
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids Carbogno, Christian; Ramprasad, Rampi; Scheffler, Matthias Physical Review Letters, Vol. 118, Issue 17 https://doi.org/10.1103/PhysRevLett.118.175901	journal	April 2017
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