skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [1]; ORCiD logo [2];  [1]
  1. Purdue Univ., West Lafayette, IN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (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. https://doi.org/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 = {2017},
month = {10}
}

Journal Article:

Citation Metrics:
Cited by: 23 works
Citation information provided by
Web of Science

Save / Share:

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
  • DOI: 10.1063/1.2822891

Phonon linewidth in III-V semiconductors from density-functional perturbation theory
journal, May 1998


Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
journal, January 2016


Isotope scattering of dispersive phonons in Ge
journal, January 1983


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
  • DOI: 10.1088/0022-3719/8/21/003

Role of Three-Phonon and Four-Phonon Processes in Thermal Transport of Single-Walled Carbon Nanotubes
journal, June 2013


Heat transport in silicon from first-principles calculations
journal, August 2011


Three-phonon phase space and lattice thermal conductivity in semiconductors
journal, March 2008


The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
journal, September 2017


Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
journal, February 2009


Phonon-isotope scattering and thermal conductivity in materials with a large isotope effect: A first-principles study
journal, October 2013


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
  • DOI: 10.1063/1.4950970

Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics
journal, April 2015


Some aspects of the thermal conductivity of isotopically enriched diamond single crystals
journal, May 1992


Thermal conductivity of diamond between 170 and 1200 K and the isotope effect
journal, June 1993


Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015


Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point
journal, May 1964


First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013


Metric for strong intrinsic fourth-order phonon anharmonicity
journal, May 2017


Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962


Pressure and temperature effects on the thermal conductivity of CuCl
journal, August 1982


Thermal Conductivity of Ge-Si Alloys at High Temperatures
journal, January 1962


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
  • DOI: 10.1038/nature13184

Boron arsenide phonon dispersion from inelastic x-ray scattering: Potential for ultrahigh thermal conductivity
journal, December 2016


Thermal conductivity of isotopically enriched silicon
journal, June 2000


Thermal conductivity of isotopically modified single crystal diamond
journal, June 1993


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
  • DOI: 10.1016/j.jqsrt.2012.04.018

First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
journal, September 2015


    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
    • DOI: 10.1002/adfm.201805116

    Thermal Conductivity of HfTe 5 : A Critical Revisit
    journal, November 2019

    • Feng, Tianli; Wu, Xuewang; Yang, Xiaolong
    • Advanced Functional Materials, Vol. 30, Issue 5
    • DOI: 10.1002/adfm.201907286

    Thermal Conductivity during Phase Transitions
    journal, December 2018


    High Thermal Conductivity in Boron Arsenide: From Prediction to Reality
    journal, April 2019


    Higgs and Goldstone Modes in Crystalline Solids
    journal, September 2019


    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
    • DOI: 10.1007/s10765-019-2583-4

    Lattice Thermal Conductivity of MgSiO 3 Postperovskite Under the Lowermost Mantle Conditions From Ab Initio Anharmonic Lattice Dynamics
    journal, November 2019

    • Dekura, Haruhiko; Tsuchiya, Taku
    • Geophysical Research Letters, Vol. 46, Issue 22
    • DOI: 10.1029/2019gl085273

    Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility
    journal, January 2020


    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
    • DOI: 10.1039/c8cp07516f

    Giant thermal conductivity in diamane and the influence of horizontal reflection symmetry on phonon scattering
    journal, January 2019


    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
    • DOI: 10.1039/c9tc05415d

    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
    • DOI: 10.1063/1.5026982

    Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
    journal, August 2018


    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
    • DOI: 10.1063/1.5042407

    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
    • DOI: 10.1063/1.5046944

    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
    • DOI: 10.1063/1.5048799

    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
    • DOI: 10.1063/1.5048814

    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
    • DOI: 10.1063/1.5058134

    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
    • DOI: 10.1063/1.5064602

    Decay mechanism of optical phonons in γ-CuI
    journal, May 2019


    Mechanical properties of boron arsenide single crystal
    journal, April 2019

    • Tian, Fei; Luo, Kun; Xie, Chenlong
    • Applied Physics Letters, Vol. 114, Issue 13
    • DOI: 10.1063/1.5093289

    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
    • DOI: 10.1063/1.5099507

    Perspective on ab initio phonon thermal transport
    journal, August 2019

    • Lindsay, Lucas; Katre, Ankita; Cepellotti, Andrea
    • Journal of Applied Physics, Vol. 126, Issue 5
    • DOI: 10.1063/1.5108651

    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
    • DOI: 10.1063/1.5110890

    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
    • DOI: 10.1063/1.5111732

    Basic physical properties of cubic boron arsenide
    journal, September 2019

    • Kang, Joon Sang; Li, Man; Wu, Huan
    • Applied Physics Letters, Vol. 115, Issue 12
    • DOI: 10.1063/1.5116025

    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
    • DOI: 10.1063/1.5119281

    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
    • DOI: 10.1063/1.5139669

    Nanoscale self-assembly of thermoelectric materials: a review of chemistry-based approaches
    journal, August 2018


    Thermal conductivity and phonon hydrodynamics in transition metal dichalcogenides from first-principles
    journal, April 2019


    Revisiting phonon-phonon scattering in single-layer graphene
    journal, August 2019


    Generalized Fourier's law for nondiffusive thermal transport: Theory and experiment
    journal, August 2019


    Ab initio investigation of single-layer high thermal conductivity boron compounds
    journal, August 2019


    Long mean free paths of room-temperature THz acoustic phonons in a high thermal conductivity material
    journal, September 2019


    Compressive sensing lattice dynamics. I. General formalism
    journal, November 2019


    Thermal conductivity of InN with point defects from first principles
    journal, July 2018


    Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs, and BSb
    journal, August 2018


    Unified first-principles theory of thermal properties of insulators
    journal, August 2018


    Fermi Surface Nesting and Phonon Frequency Gap Drive Anomalous Thermal Transport
    journal, October 2018


    Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio
    journal, December 2019


    Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4
    journal, February 2020


    Thermal conductivity of GaN, GaN 71 , and SiC from 150 K to 850 K
    journal, January 2019


    Electronic band structure and optical properties of boron arsenide
    journal, May 2019


    Thermal conductivity for III-V and II-VI semiconductor wurtzite and zinc-blende polytypes: The role of anharmonicity and phase space
    journal, August 2019


    Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches
    journal, August 2019


    Colloquium : Phononic thermal properties of two-dimensional materials
    journal, November 2018


    Experimental observation of high thermal conductivity in boron arsenide
    journal, July 2018


    Unusual high thermal conductivity in boron arsenide bulk crystals
    journal, July 2018


    High thermal conductivity in cubic boron arsenide crystals
    journal, July 2018


    Nonresistive heat transport by collective phonon flow
    journal, April 2019


    Ultrahigh thermal conductivity in isotope-enriched cubic boron nitride
    journal, January 2020


    Direct and indirect optical absorptions of cubic BAs and BSb
    journal, December 2019

    • Ge, Yanfeng; Wan, Wenhui; Guo, Xitong
    • Optics Express, Vol. 28, Issue 1
    • DOI: 10.1364/oe.378374

    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
    • DOI: 10.1002/anie.201812112