Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids
Abstract
We rigorously calculate intrinsic phonon thermal resistance from four-phonon scattering processesusing rst principles Boltzmann transport methods. Fundamental questions concerning the role ofhigher order scattering at high temperature and in systems with otherwise weak intrinsic scatteringare answered. Using diamond and silicon as benchmark materials, the predicted thermal conductiv-ity including intrinsic four-phonon resistance gives signicantly better agreement with measurementsat high temperatures than previous rst principles calculations. In the predicted ultrahigh thermalconductivity material, zincblende BAs, four-phonon scattering is strikingly strong when comparedto three-phonon processes, even at room temperature, as the latter have an extremely limited phasespace for scattering. Including four-phonon thermal resistance reduces the predicted thermal con-ductivity of BAs from 2200 W/m-K to 1400 W/m-K.
- Authors:
-
- Purdue Univ., West Lafayette, IN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- 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)
- OSTI Identifier:
- 1427696
- Alternate Identifier(s):
- OSTI ID: 1405214
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 96; Journal Issue: 16; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Feng, Tianli, Lindsay, Lucas R., and Ruan, Xiulin. Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.96.161201.
Feng, Tianli, Lindsay, Lucas R., & Ruan, Xiulin. Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids. United States. https://doi.org/10.1103/PhysRevB.96.161201
Feng, Tianli, Lindsay, Lucas R., and Ruan, Xiulin. Fri .
"Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids". United States. https://doi.org/10.1103/PhysRevB.96.161201. https://www.osti.gov/servlets/purl/1427696.
@article{osti_1427696,
title = {Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids},
author = {Feng, Tianli and Lindsay, Lucas R. and Ruan, Xiulin},
abstractNote = {We rigorously calculate intrinsic phonon thermal resistance from four-phonon scattering processesusing rst principles Boltzmann transport methods. Fundamental questions concerning the role ofhigher order scattering at high temperature and in systems with otherwise weak intrinsic scatteringare answered. Using diamond and silicon as benchmark materials, the predicted thermal conductiv-ity including intrinsic four-phonon resistance gives signicantly better agreement with measurementsat high temperatures than previous rst principles calculations. In the predicted ultrahigh thermalconductivity material, zincblende BAs, four-phonon scattering is strikingly strong when comparedto three-phonon processes, even at room temperature, as the latter have an extremely limited phasespace for scattering. Including four-phonon thermal resistance reduces the predicted thermal con-ductivity of BAs from 2200 W/m-K to 1400 W/m-K.},
doi = {10.1103/PhysRevB.96.161201},
journal = {Physical Review B},
number = 16,
volume = 96,
place = {United States},
year = {Fri Oct 27 00:00:00 EDT 2017},
month = {Fri Oct 27 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007
- Broido, D. A.; Malorny, M.; Birner, G.
- Applied Physics Letters, Vol. 91, Issue 23
Phonon linewidth in III-V semiconductors from density-functional perturbation theory
journal, May 1998
- Debernardi, Alberto
- Physical Review B, Vol. 57, Issue 20
Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
journal, January 2016
- Feng, Tianli; Ruan, Xiulin
- Physical Review B, Vol. 93, Issue 4
Isotope scattering of dispersive phonons in Ge
journal, January 1983
- Tamura, Shin-ichiro
- Physical Review B, Vol. 27, Issue 2
Nitrogen in diamond: evidence from thermal conductivity
journal, November 1975
- Berman, R.; Hudson, P. R. W.; Martinez, M.
- Journal of Physics C: Solid State Physics, Vol. 8, Issue 21
Role of Three-Phonon and Four-Phonon Processes in Thermal Transport of Single-Walled Carbon Nanotubes
journal, June 2013
- Sapna, P.; Singh, T. J.
- Modern Physics Letters B, Vol. 27, Issue 16
Heat transport in silicon from first-principles calculations
journal, August 2011
- Esfarjani, Keivan; Chen, Gang; Stokes, Harold T.
- Physical Review B, Vol. 84, Issue 8
Three-phonon phase space and lattice thermal conductivity in semiconductors
journal, March 2008
- Lindsay, L.; Broido, D. A.
- Journal of Physics: Condensed Matter, Vol. 20, Issue 16
The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
journal, September 2017
- Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier
- Physical Review B, Vol. 96, Issue 10
Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
journal, February 2009
- Turney, J. E.; Landry, E. S.; McGaughey, A. J. H.
- Physical Review B, Vol. 79, Issue 6
Phonon-isotope scattering and thermal conductivity in materials with a large isotope effect: A first-principles study
journal, October 2013
- Lindsay, L.; Broido, D. A.; Reinecke, T. L.
- Physical Review B, Vol. 88, Issue 14
Thermal and thermoelectric transport measurements of an individual boron arsenide microstructure
journal, May 2016
- Kim, Jaehyun; Evans, Daniel A.; Sellan, Daniel P.
- Applied Physics Letters, Vol. 108, Issue 20
Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics
journal, April 2015
- Kim, Sang Il; Lee, Kyu Hyoung; Mun, Hyeon A.
- Science, Vol. 348, Issue 6230
Some aspects of the thermal conductivity of isotopically enriched diamond single crystals
journal, May 1992
- Onn, D. G.; Witek, A.; Qiu, Y. Z.
- Physical Review Letters, Vol. 68, Issue 18
Thermal conductivity of diamond between 170 and 1200 K and the isotope effect
journal, June 1993
- Olson, J. R.; Pohl, R. O.; Vandersande, J. W.
- Physical Review B, Vol. 47, Issue 22
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015
- Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki
- Physical Review Letters, Vol. 115, Issue 20
Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point
journal, May 1964
- Glassbrenner, C. J.; Slack, Glen A.
- Physical Review, Vol. 134, Issue 4A
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013
- Lindsay, L.; Broido, D. A.; Reinecke, T. L.
- Physical Review Letters, Vol. 111, Issue 2, Article No. 025901
Reliability of Raman measurements of thermal conductivity of single-layer graphene due to selective electron-phonon coupling: A first-principles study
journal, March 2016
- Vallabhaneni, Ajit K.; Singh, Dhruv; Bao, Hua
- Physical Review B, Vol. 93, Issue 12
Metric for strong intrinsic fourth-order phonon anharmonicity
journal, May 2017
- Yue, Sheng-Ying; Zhang, Xiaoliang; Qin, Guangzhao
- Physical Review B, Vol. 95, Issue 19
Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962
- Maradudin, A. A.; Fein, A. E.
- Physical Review, Vol. 128, Issue 6
Pressure and temperature effects on the thermal conductivity of CuCl
journal, August 1982
- Slack, Glen A.; Andersson, Per
- Physical Review B, Vol. 26, Issue 4
Lattice thermal conductivity of single-walled carbon nanotubes: Beyond the relaxation time approximation and phonon-phonon scattering selection rules
journal, September 2009
- Lindsay, L.; Broido, D. A.; Mingo, Natalio
- Physical Review B, Vol. 80, Issue 12
Thermal Conductivity of Ge-Si Alloys at High Temperatures
journal, January 1962
- Abeles, B.; Beers, D. S.; Cody, G. D.
- Physical Review, Vol. 125, Issue 1
n -Type Bi 2 Te 3– x Se x Nanoplates with Enhanced Thermoelectric Efficiency Driven by Wide-Frequency Phonon Scatterings and Synergistic Carrier Scatterings
journal, April 2016
- Hong, Min; Chasapis, Thomas C.; Chen, Zhi-Gang
- ACS Nano, Vol. 10, Issue 4
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
- Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
- Nature, Vol. 508, Issue 7496, p. 373-377
Boron arsenide phonon dispersion from inelastic x-ray scattering: Potential for ultrahigh thermal conductivity
journal, December 2016
- Ma, Hao; Li, Chen; Tang, Shixiong
- Physical Review B, Vol. 94, Issue 22
Thermal conductivity of isotopically enriched silicon
journal, June 2000
- Ruf, T.; Henn, R. W.; Asen-Palmer, M.
- Solid State Communications, Vol. 115, Issue 5, p. 243-247
Thermal conductivity of isotopically modified single crystal diamond
journal, June 1993
- Wei, Lanhua; Kuo, P. K.; Thomas, R. L.
- Physical Review Letters, Vol. 70, Issue 24
A first-principles molecular dynamics approach for predicting optical phonon lifetimes and far-infrared reflectance of polar materials
journal, September 2012
- Bao, Hua; Qiu, Bo; Zhang, Yu
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 113, Issue 13
First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
journal, September 2015
- Guo, Ruiqiang; Wang, Xinjiang; Kuang, Youdi
- Physical Review B, Vol. 92, Issue 11
Heat transport in silicon from first principles calculations
text, January 2011
- Esfarjani, Keivan; Chen, Gang; Stokes, Harold T.
- arXiv
First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
text, January 2015
- Guo, Ruiqiang; Wang, Xinjiang; Kuang, Youdi
- arXiv
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
text, January 2015
- Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki
- arXiv
Works referencing / citing this record:
High Thermal Conductivity in Isotopically Enriched Cubic Boron Phosphide
journal, September 2018
- Zheng, Qiye; Li, Sheng; Li, Chunhua
- Advanced Functional Materials, Vol. 28, Issue 43
Thermal Conductivity of HfTe 5 : A Critical Revisit
journal, November 2019
- Feng, Tianli; Wu, Xuewang; Yang, Xiaolong
- Advanced Functional Materials, Vol. 30, Issue 5
Thermal Conductivity during Phase Transitions
journal, December 2018
- Chen, Hongyi; Yue, Zhongmou; Ren, Dudi
- Advanced Materials
High Thermal Conductivity in Boron Arsenide: From Prediction to Reality
journal, April 2019
- Tian, Fei; Ren, Zhifeng
- Angewandte Chemie, Vol. 131, Issue 18
Higgs and Goldstone Modes in Crystalline Solids
journal, September 2019
- Vallone, Marco
- physica status solidi (b), Vol. 257, Issue 3
First-principles Modeling of Thermal Transport in Materials: Achievements, Opportunities, and Challenges
journal, December 2019
- Ma, Tengfei; Chakraborty, Pranay; Guo, Xixi
- International Journal of Thermophysics, Vol. 41, Issue 1
Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility
journal, January 2020
- Bushick, Kyle; Chae, Sieun; Deng, Zihao
- npj Computational Materials, Vol. 6, Issue 1
First-principles calculations of interfacial thermal transport properties between SiC/Si substrates and compounds of boron with selected group V elements
journal, January 2019
- Sun, Zhehao; Yuan, Kunpeng; Zhang, Xiaoliang
- Physical Chemistry Chemical Physics, Vol. 21, Issue 11
Giant thermal conductivity in diamane and the influence of horizontal reflection symmetry on phonon scattering
journal, January 2019
- Zhu, Liyan; Li, Wu; Ding, Feng
- Nanoscale, Vol. 11, Issue 10
Emerging interface materials for electronics thermal management: experiments, modeling, and new opportunities
journal, January 2020
- Cui, Ying; Li, Man; Hu, Yongjie
- Journal of Materials Chemistry C, Vol. 8, Issue 31
Thermal conductivity of hexagonal Si, Ge, and Si 1-x Ge x alloys from first-principles
journal, May 2018
- Gu, Xiaokun; Zhao, C. Y.
- Journal of Applied Physics, Vol. 123, Issue 18
Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
journal, August 2018
- Xia, Yi
- Applied Physics Letters, Vol. 113, Issue 7
Measurements of thermal conductivity across the B1-B2 phase transition in NaCl
journal, September 2018
- McGuire, Christopher; Sawchuk, Krista; Kavner, Abby
- Journal of Applied Physics, Vol. 124, Issue 11
Tutorial: Time-domain thermoreflectance (TDTR) for thermal property characterization of bulk and thin film materials
journal, October 2018
- Jiang, Puqing; Qian, Xin; Yang, Ronggui
- Journal of Applied Physics, Vol. 124, Issue 16
Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles
journal, October 2018
- Feng, Tianli; Yang, Xiaolong; Ruan, Xiulin
- Journal of Applied Physics, Vol. 124, Issue 14
Anharmonic stabilization and lattice heat transport in rocksalt β -GeTe
journal, November 2018
- Xia, Yi; Chan, Maria K. Y.
- Applied Physics Letters, Vol. 113, Issue 19
Impurity-derived p -type conductivity in cubic boron arsenide
journal, December 2018
- Lyons, John L.; Varley, Joel B.; Glaser, Evan R.
- Applied Physics Letters, Vol. 113, Issue 25
Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
journal, January 2019
- McGaughey, Alan J. H.; Jain, Ankit; Kim, Hyun-Young
- Journal of Applied Physics, Vol. 125, Issue 1
Decay mechanism of optical phonons in γ-CuI
journal, May 2019
- He, Haiying; Zhang, Zhaojun
- AIP Advances, Vol. 9, Issue 5
Mechanical properties of boron arsenide single crystal
journal, April 2019
- Tian, Fei; Luo, Kun; Xie, Chenlong
- Applied Physics Letters, Vol. 114, Issue 13
Effects of metal silicide inclusion interface and shape on thermal transport in silicon nanocomposites
journal, July 2019
- Ferrer-Argemi, Laia; Yu, Ziqi; Lee, Jaeho
- Journal of Applied Physics, Vol. 126, Issue 3
Perspective on ab initio phonon thermal transport
journal, August 2019
- Lindsay, Lucas; Katre, Ankita; Cepellotti, Andrea
- Journal of Applied Physics, Vol. 126, Issue 5
Thermodynamic calculation and its experimental correlation with the growth process of boron arsenide single crystals
journal, October 2019
- Ziyaee, Hamidreza; Gamage, Geethal Amila; Sun, Haoran
- Journal of Applied Physics, Vol. 126, Issue 15
Effect of boron sources on the growth of boron arsenide single crystals by chemical vapor transport
journal, August 2019
- Gamage, Geethal Amila; Sun, Haoran; Ziyaee, Hamidreza
- Applied Physics Letters, Vol. 115, Issue 9
Basic physical properties of cubic boron arsenide
journal, September 2019
- Kang, Joon Sang; Li, Man; Wu, Huan
- Applied Physics Letters, Vol. 115, Issue 12
Gaussian approximation potential for studying the thermal conductivity of silicene
journal, September 2019
- Zhang, Cunzhi; Sun, Qiang
- Journal of Applied Physics, Vol. 126, Issue 10
Thermal boundary conductance between high thermal conductivity boron arsenide and silicon
journal, February 2020
- Wei, Zhiyong; Yang, Ze; Liu, Ming
- Journal of Applied Physics, Vol. 127, Issue 5
Nanoscale self-assembly of thermoelectric materials: a review of chemistry-based approaches
journal, August 2018
- Yazdani, Sajad; Pettes, Michael Thompson
- Nanotechnology, Vol. 29, Issue 43
Thermal conductivity and phonon hydrodynamics in transition metal dichalcogenides from first-principles
journal, April 2019
- Torres, Pol; Alvarez, Francesc Xavier; Cartoixà, Xavier
- 2D Materials, Vol. 6, Issue 3
Revisiting phonon-phonon scattering in single-layer graphene
journal, August 2019
- Gu, Xiaokun; Fan, Zheyong; Bao, Hua
- Physical Review B, Vol. 100, Issue 6
Long mean free paths of room-temperature THz acoustic phonons in a high thermal conductivity material
journal, September 2019
- Chou, Ting-Han; Lindsay, Lucas; Maznev, Alexei A.
- Physical Review B, Vol. 100, Issue 9
Stronger role of four-phonon scattering than three-phonon scattering in thermal conductivity of III-V semiconductors at room temperature
journal, December 2019
- Yang, Xiaolong; Feng, Tianli; Li, Ju
- Physical Review B, Vol. 100, Issue 24
Thermal conductivity of GaN, , and SiC from 150 K to 850 K
journal, January 2019
- Zheng, Qiye; Li, Chunhua; Rai, Akash
- Physical Review Materials, Vol. 3, Issue 1
Thermal conductivity for III-V and II-VI semiconductor wurtzite and zinc-blende polytypes: The role of anharmonicity and phase space
journal, August 2019
- Raya-Moreno, Martí; Rurali, Riccardo; Cartoixà, Xavier
- Physical Review Materials, Vol. 3, Issue 8
Experimental observation of high thermal conductivity in boron arsenide
journal, July 2018
- Kang, Joon Sang; Li, Man; Wu, Huan
- Science, Vol. 361, Issue 6402
Unusual high thermal conductivity in boron arsenide bulk crystals
journal, July 2018
- Tian, Fei; Song, Bai; Chen, Xi
- Science, Vol. 361, Issue 6402
High thermal conductivity in cubic boron arsenide crystals
journal, July 2018
- Li, Sheng; Zheng, Qiye; Lv, Yinchuan
- Science, Vol. 361, Issue 6402
Nonresistive heat transport by collective phonon flow
journal, April 2019
- Shi, Li
- Science, Vol. 364, Issue 6438
Ultrahigh thermal conductivity in isotope-enriched cubic boron nitride
journal, January 2020
- Chen, Ke; Song, Bai; Ravichandran, Navaneetha K.
- Science, Vol. 367, Issue 6477
High Thermal Conductivity in Boron Arsenide: From Prediction to Reality
journal, April 2019
- Tian, Fei; Ren, Zhifeng
- Angewandte Chemie International Edition, Vol. 58, Issue 18
Four-Phonon Scattering Reduces Intrinsic Thermal Conductivity of Graphene and the Contributions from Flexural Phonons
conference, January 2018
- Feng, Tianli; Ruan, Xiulin
- International Heat Transfer Conference 16
Phonon lifetimes throughout the Brillouin zone at elevated temperatures from experiment and ab Initio
collection, January 2019
- Glensk, Albert; Grabowski, Blazej; Hickel, Tilmann
- Universität Stuttgart
Compressive sensing lattice dynamics. I. General formalism
text, January 2018
- Zhou, Fei; Nielson, Weston; Xia, Yi
- arXiv
Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs and BSb
text, January 2018
- Liu, Te-Huan; Song, Bai; Meroueh, Laureen
- arXiv
The direct and indirect optical absorptions of cubic BAs and BSb
text, January 2019
- Ge, Yanfeng; Wan, Wenhui; Guo, Xitong
- arXiv
A revisit to phonon-phonon scattering in single-layer graphene
text, January 2019
- Gu, Xiaokun; Fan, Zheyong; Bao, Hua
- arXiv
Boron Arsenide Heterostructures: Lattice-Matched Heterointerfaces, and Strain Effects on Band Alignments and Mobility
preprint, January 2019
- Bushick, Kyle; Chae, Sieun; Deng, Zihao
- arXiv