Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals

Luo, Yixiu; Yang, Xiaolong; Feng, Tianli; Wang, Jingyang; Ruan, Xiulin

doi:10.1038/s41467-020-16371-w

Title: Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals

Journal Article · Fri May 22 00:00:00 EDT 2020 · Nature Communications

DOI:https://doi.org/10.1038/s41467-020-16371-w· OSTI ID:1631233

^[1]; Yang, Xiaolong ^[2];

^[3];

^[4];

^[5]

Purdue Univ., West Lafayette, IN (United States); Chinese Academy of Sciences (CAS), Shenyang (China)
Purdue Univ., West Lafayette, IN (United States); Shenzhen Univ. (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Chinese Academy of Sciences (CAS), Shenyang (China)
Purdue Univ., West Lafayette, IN (United States)

Many low-thermal-conductivity (κ_L) crystals show intriguing temperature (T) dependence of κ_L: κ_L ∝ T^-1 (crystal-like) at intermediate temperatures whereas weak T-dependence (glass-like) at high temperatures. It has been in debate whether thermal transport can still be described by phonons at the Ioffe-Regel limit. In this work, we propose that most phonons are still well defined for thermal transport, whereas they carry heat via dual channels: normal phonons described by the Boltzmann transport equation theory, and diffuson-like phonons described by the diffusion theory. Three physics-based criteria are incorporated into first-principles calculations to judge mode-by-mode between the two phonon channels. Case studies on La₂Zr₂O₇ and Tl₃VSe₄ show that normal phonons dominate low temperatures while diffuson-like phonons dominate high temperatures. Our present dual-phonon theory enlightens the physics of hierarchical phonon transport as approaching the Ioffe-Regel limit and provides a numerical method that should be practically applicable to many materials with vibrational hierarchy.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1631233

Journal Information:: Nature Communications, Vol. 11, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 48 works

Citation information provided by
Web of Science

References (53)

Intrinsic localized mode and low thermal conductivity of PbSe Shulumba, Nina; Hellman, Olle; Minnich, Austin J. Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014302	journal	January 2017
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
Thermal conductivity accumulation in amorphous silica and amorphous silicon Larkin, Jason M.; McGaughey, Alan J. H. Physical Review B, Vol. 89, Issue 14 https://doi.org/10.1103/PhysRevB.89.144303	journal	April 2014
Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids Feng, Tianli; Ruan, Xiulin Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045202	journal	January 2016
Thermal Conductivity and Thermal Expansion Coefficients of the Lanthanum Rare-Earth-Element Zirconate System Lehmann, Henry; Pitzer, Dieter; Pracht, Gerhard Journal of the American Ceramic Society, Vol. 86, Issue 8 https://doi.org/10.1111/j.1151-2916.2003.tb03473.x	journal	August 2003
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln=La, Pr, Nd, Sm, Eu and Gd) pyrochlore Feng, J.; Xiao, B.; Wan, C. L. Acta Materialia, Vol. 59, Issue 4 https://doi.org/10.1016/j.actamat.2010.11.041	journal	February 2011
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Survey of ab initio phonon thermal transport Lindsay, L.; Hua, C.; Ruan, X. L. Materials Today Physics, Vol. 7 https://doi.org/10.1016/j.mtphys.2018.11.008	journal	December 2018
The role of low-lying optical phonons in lattice thermal conductance of rare-earth pyrochlores: A first-principle study Lan, Guoqiang; Ouyang, Bin; Song, Jun Acta Materialia, Vol. 91 https://doi.org/10.1016/j.actamat.2015.03.004	journal	June 2015
Thermoelectric properties of the Zintl phases Yb ₅ M ₂ Sb ₆ (M = Al, Ga, In) Aydemir, Umut; Zevalkink, Alex; Ormeci, Alim Dalton Transactions, Vol. 44, Issue 15 https://doi.org/10.1039/C4DT03773A	journal	January 2015
High temperature heat capacity of Nd2Zr2O7 and La2Zr2O7 pyrochlores Sedmidubský, D.; Beneš, O.; Konings, R. J. M. The Journal of Chemical Thermodynamics, Vol. 37, Issue 10 https://doi.org/10.1016/j.jct.2005.01.013	journal	October 2005
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach Isaeva, Leyla; Barbalinardo, Giuseppe; Donadio, Davide Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11572-4	journal	August 2019
Lower limit to the thermal conductivity of disordered crystals Cahill, David G.; Watson, S. K.; Pohl, R. O. Physical Review B, Vol. 46, Issue 10, p. 6131-6140 https://doi.org/10.1103/PhysRevB.46.6131	journal	September 1992
The oxygen positional parameter in pyrochlores and its dependence on disorder Minervini, Licia; Grimes, Robin W.; Tabira, Yasunori Philosophical Magazine A, Vol. 82, Issue 1 https://doi.org/10.1080/01418610208240001	journal	January 2002
Accelerating evaluation of converged lattice thermal conductivity Qin, Guangzhao; Hu, Ming npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-017-0058-3	journal	January 2018
Effect of local chemistry and structure on thermal transport in doped GaAs Kundu, Ashis; Otte, Fabian; Carrete, Jesús Physical Review Materials, Vol. 3, Issue 9 https://doi.org/10.1103/PhysRevMaterials.3.094602	journal	September 2019
Systematic Structural Change in Selected Rare Earth Oxide Pyrochlores as Determined by Wide-Angle CBED and a Comparison with the Results of Atomistic Computer Simulation Tabira, Yasunori; Withers, Ray L.; Minervini, Licia Journal of Solid State Chemistry, Vol. 153, Issue 1 https://doi.org/10.1006/jssc.2000.8712	journal	August 2000
Investigation of the thermal conductivity of selected compounds of gadolinium and lanthanum Suresh, Girija; Seenivasan, G.; Krishnaiah, M. V. Journal of Nuclear Materials, Vol. 249, Issue 2-3 https://doi.org/10.1016/S0022-3115(97)00235-3	journal	October 1997
Resonant phonon scattering in semiconductors Dongre, Bonny; Carrete, Jesús; Katre, Ankita Journal of Materials Chemistry C, Vol. 6, Issue 17 https://doi.org/10.1039/C8TC00820E	journal	January 2018
Diverse anisotropy of phonon transport in two-dimensional group IV–VI compounds: A comparative study Qin, Guangzhao; Qin, Zhenzhen; Fang, Wu-Zhang Nanoscale, Vol. 8, Issue 21 https://doi.org/10.1039/C6NR01349J	journal	January 2016
Theoretical Predictions on Elastic Stiffness and Intrinsic Thermal Conductivities of Yttrium Silicates Luo, Yixiu; Wang, Jiemin; Wang, Jingyang Journal of the American Ceramic Society, Vol. 97, Issue 3 https://doi.org/10.1111/jace.12764	journal	January 2014
Two-channel model for ultralow thermal conductivity of crystalline Tl ₃ VSe ₄ Mukhopadhyay, Saikat; Parker, David S.; Sales, Brian C. Science, Vol. 360, Issue 6396 https://doi.org/10.1126/science.aar8072	journal	June 2018
Theoretical and experimental determination of the major thermo-mechanical properties of RE 2 SiO 5 (RE = Tb, Dy, Ho, Er, Tm, Yb, Lu, and Y) for environmental and thermal barrier coating applications Tian, Zhilin; Zheng, Liya; Wang, Jiemin Journal of the European Ceramic Society, Vol. 36, Issue 1 https://doi.org/10.1016/j.jeurceramsoc.2015.09.013	journal	January 2016
Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore Liu, B.; Wang, J. Y.; Zhou, Y. C. Acta Materialia, Vol. 55, Issue 9 https://doi.org/10.1016/j.actamat.2006.12.035	journal	May 2007
Thermal transport in phononic crystals: The role of zone folding effect Dechaumphai, Edward; Chen, Renkun Journal of Applied Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.3699056	journal	April 2012
Unified theory of thermal transport in crystals and glasses Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco Nature Physics, Vol. 15, Issue 8 https://doi.org/10.1038/s41567-019-0520-x	journal	May 2019
Lattice Vibrations and Heat Transport in Crystals and Glasses Cahill, D. G.; Pohl, R. O. Annual Review of Physical Chemistry, Vol. 39, Issue 1 https://doi.org/10.1146/annurev.pc.39.100188.000521	journal	October 1988
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Low thermal conductivity oxides Pan, Wei; Phillpot, Simon R.; Wan, Chunlei MRS Bulletin, Vol. 37, Issue 10 https://doi.org/10.1557/mrs.2012.234	journal	October 2012
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
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Diffusons, locons and propagons: Character of atomie yibrations in amorphous Si Allen, Philip B.; Feldman, Joseph L.; Fabian, Jaroslav Philosophical Magazine B, Vol. 79, Issue 11-12 https://doi.org/10.1080/13642819908223054	journal	November 1999
Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu) Li, Yiran; Luo, Yixiu; Tian, Zhilin Journal of the European Ceramic Society, Vol. 38, Issue 10 https://doi.org/10.1016/j.jeurceramsoc.2018.04.014	journal	August 2018
Nanoscale thermal transport. II. 2003–2012 Cahill, David G.; Braun, Paul V.; Chen, Gang Applied Physics Reviews, Vol. 1, Issue 1 https://doi.org/10.1063/1.4832615	journal	March 2014
Minimum thermal conductivity in the context of diffuson -mediated thermal transport Agne, Matthias T.; Hanus, Riley; Snyder, G. Jeffrey Energy & Environmental Science, Vol. 11, Issue 3 https://doi.org/10.1039/C7EE03256K	journal	January 2018
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Mixed phononic and non-phononic transport in hybrid lead halide perovskites: glass-crystal duality, dynamical disorder, and anharmonicity Zhu, Taishan; Ertekin, Elif Energy & Environmental Science, Vol. 12, Issue 1 https://doi.org/10.1039/C8EE02820F	journal	January 2019
Orbitally driven low thermal conductivity of monolayer gallium nitride (GaN) with planar honeycomb structure: a comparative study Qin, Zhenzhen; Qin, Guangzhao; Zuo, Xu Nanoscale, Vol. 9, Issue 12 https://doi.org/10.1039/C7NR01271C	journal	January 2017
Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity Xia, Yi Applied Physics Letters, Vol. 113, Issue 7 https://doi.org/10.1063/1.5040887	journal	August 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Thermal conductivity and localization in glasses: Numerical study of a model of amorphous silicon Feldman, Joseph L.; Kluge, Mark D.; Allen, Philip B. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.12589	journal	November 1993
Observation of strong higher-order lattice anharmonicity in Raman and infrared spectra Yang, Xiaolong; Feng, Tianli; Kang, Joon Sang Physical Review B, Vol. 101, Issue 16 https://doi.org/10.1103/PhysRevB.101.161202	journal	April 2020
Anharmonic stabilization and lattice heat transport in rocksalt β -GeTe Xia, Yi; Chan, Maria K. Y. Applied Physics Letters, Vol. 113, Issue 19 https://doi.org/10.1063/1.5048814	journal	November 2018
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory Debernardi, Alberto; Baroni, Stefano; Molinari, Elisa Physical Review Letters, Vol. 75, Issue 9 https://doi.org/10.1103/PhysRevLett.75.1819	journal	August 1995
Thermal Conductivity of Glasses: Theory and Application to Amorphous Si Allen, Philip B.; Feldman, Joseph L. Physical Review Letters, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevLett.62.645	journal	February 1989
Pressure-induced low-lying phonon modes softening and enhanced thermal resistance in $β − M g_{2} A l_{4} S i_{5} O_{18}$ Li, Yiran; Tian, Zhilin; Luo, Yixiu Physical Review B, Vol. 95, Issue 5 https://doi.org/10.1103/PhysRevB.95.054301	journal	February 2017
Glass-like thermal conductivity in ytterbium-doped lanthanum zirconate pyrochlore Wan, Chunlei; Zhang, Wei; Wang, Yifeng Acta Materialia, Vol. 58, Issue 18 https://doi.org/10.1016/j.actamat.2010.07.035	journal	October 2010
Direct measurement of individual phonon lifetimes in the clathrate compound Ba7.81Ge40.67Au5.33 Lory, Pierre-François; Pailhès, Stéphane; Giordano, Valentina M. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00584-7	journal	September 2017
Twisting phonons in complex crystals with quasi-one-dimensional substructures Chen, Xi; Weathers, Annie; Carrete, Jesús Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7723	journal	April 2015
Giant Phonon Anharmonicity and Anomalous Pressure Dependence of Lattice Thermal Conductivity in Y2Si2O7 silicate Luo, Yixiu; Wang, Jiemin; Li, Yiran Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep29801	journal	July 2016