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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) (SC-22)
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. doi: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. doi: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}
}

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Cited by: 23 works
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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:

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