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Title: Lattice thermal transport in L a 3 C u 3 X 4 compounds ( X = P , As , Sb , Bi ) : Interplay of anharmonicity and scattering phase space

Abstract

Thermal conductivities of La 3Cu 3X 4(X=P,As,Sb,Bi) compounds are examined using first-principles density functional theory and Boltzmann transport methods. We observe a trend of increasing lattice thermal conductivity (κl) with increasing atomic mass, challenging our expectations, as lighter mass systems typically have larger sound speeds and weaker intrinsic scattering. In particular, we find that La 3Cu 3P 4 has the lowest κ l, despite having larger sound speed and the most restricted available phase space for phonon-phonon scattering, an important criterion for estimating and comparing κ l among like systems. The origin of this unusual behavior lies in the strength of the individual anharmonic phonon scattering matrix elements, which are much larger in La 3Cu 3P 4 than in the heavier La 3Cu 3Bi 4 system. Lastly, our finding provides insights into the interplay of harmonic and anharmonic properties of complex, low-thermal-conductivity compounds, of potential use for thermoelectric and thermal barrier coating applications.

Authors:
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1376474
Alternate Identifier(s):
OSTI ID: 1372521
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 22; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

None, None. Lattice thermal transport in La3Cu3X4 compounds (X=P,As,Sb,Bi): Interplay of anharmonicity and scattering phase space. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.224306.
None, None. Lattice thermal transport in La3Cu3X4 compounds (X=P,As,Sb,Bi): Interplay of anharmonicity and scattering phase space. United States. doi:10.1103/PhysRevB.95.224306.
None, None. Fri . "Lattice thermal transport in La3Cu3X4 compounds (X=P,As,Sb,Bi): Interplay of anharmonicity and scattering phase space". United States. doi:10.1103/PhysRevB.95.224306. https://www.osti.gov/servlets/purl/1376474.
@article{osti_1376474,
title = {Lattice thermal transport in La3Cu3X4 compounds (X=P,As,Sb,Bi): Interplay of anharmonicity and scattering phase space},
author = {None, None},
abstractNote = {Thermal conductivities of La3Cu3X4(X=P,As,Sb,Bi) compounds are examined using first-principles density functional theory and Boltzmann transport methods. We observe a trend of increasing lattice thermal conductivity (κl) with increasing atomic mass, challenging our expectations, as lighter mass systems typically have larger sound speeds and weaker intrinsic scattering. In particular, we find that La3Cu3P4 has the lowest κl, despite having larger sound speed and the most restricted available phase space for phonon-phonon scattering, an important criterion for estimating and comparing κl among like systems. The origin of this unusual behavior lies in the strength of the individual anharmonic phonon scattering matrix elements, which are much larger in La3Cu3P4 than in the heavier La3Cu3Bi4 system. Lastly, our finding provides insights into the interplay of harmonic and anharmonic properties of complex, low-thermal-conductivity compounds, of potential use for thermoelectric and thermal barrier coating applications.},
doi = {10.1103/PhysRevB.95.224306},
journal = {Physical Review B},
issn = {2469-9950},
number = 22,
volume = 95,
place = {United States},
year = {2017},
month = {6}
}

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Works referenced in this record:

Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles
journal, February 2014


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Ballistic thermal transport in monolayer transition-metal dichalcogenides: Role of atomic mass
journal, February 2016

  • Ma, Jinlong; Li, Wu; Luo, Xiaobing
  • Applied Physics Letters, Vol. 108, Issue 8
  • DOI: 10.1063/1.4942451

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Simultaneous enhancement of electrical conductivity and thermopower in Bi 2 S 3 under hydrostatic pressure
journal, January 2016

  • Pandey, Tribhuwan; Singh, Abhishek K.
  • Journal of Materials Chemistry C, Vol. 4, Issue 10
  • DOI: 10.1039/C6TC00166A

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

Giant anharmonic phonon scattering in PbTe
journal, June 2011

  • Delaire, O.; Ma, J.; Marty, K.
  • Nature Materials, Vol. 10, Issue 8, p. 614-619
  • DOI: 10.1038/nmat3035

Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
journal, July 2009


Ab initio thermal transport in compound semiconductors
journal, April 2013


Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity
journal, May 2016


Thermal conductivity of diamond nanowires from first principles
journal, May 2012


Isotope scattering of dispersive phonons in Ge
journal, January 1983


Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
journal, March 2015


Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


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


Studies of structural, magnetic and transport properties of a new series R/sub 3/Cu/sub 3/Sb/sub 4/ (R=La, Ce, Pr, Gd)
journal, January 1994

  • Hossain, Z.; Patil, S.; Nagarajan, R.
  • IEEE Transactions on Magnetics, Vol. 30, Issue 6
  • DOI: 10.1109/20.334272

Anomalous pressure dependence of thermal conductivities of large mass ratio compounds
journal, March 2015


Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
journal, October 2016

  • Shibuya, Taizo; Skelton, Jonathan M.; Jackson, Adam J.
  • APL Materials, Vol. 4, Issue 10
  • DOI: 10.1063/1.4955401

Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

  • Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4525

Materials for thermoelectric energy conversion
journal, April 1988


First principles phonon calculations in materials science
journal, November 2015


The best thermoelectric.
journal, July 1996

  • Mahan, G. D.; Sofo, J. O.
  • Proceedings of the National Academy of Sciences, Vol. 93, Issue 15
  • DOI: 10.1073/pnas.93.15.7436

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Y3Au3Sb4 type structure La3Cu3Bi4: synthesis, structure and property
journal, December 2008

  • Lu, Yu-ming; Fan, Feng; Cai, Chuan-bing
  • Journal of Shanghai University (English Edition), Vol. 12, Issue 6
  • DOI: 10.1007/s11741-008-0604-2

Avoided crossing of rattler modes in thermoelectric materials
journal, August 2008

  • Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B.
  • Nature Materials, Vol. 7, Issue 10
  • DOI: 10.1038/nmat2273

Giant Phonon Anharmonicity and Anomalous Pressure Dependence of Lattice Thermal Conductivity in Y2Si2O7 silicate
journal, July 2016

  • Luo, Yixiu; Wang, Jiemin; Li, Yiran
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep29801

Intrinsically Minimal Thermal Conductivity in Cubic IVVI2 Semiconductors
journal, July 2008


High thermopower and ultra low thermal conductivity in Cd-based Zintl phase compounds
journal, January 2015

  • Pandey, Tribhuwan; Singh, Abhishek K.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 26
  • DOI: 10.1039/C5CP02344K

Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


Distributions of phonon lifetimes in Brillouin zones
journal, March 2015


The Thermal Conductivity of Bismuth Telluride
journal, February 1956


Thermal conductivity of compound semiconductors: Interplay of mass density and acoustic-optical phonon frequency gap
journal, August 2014

  • Jain, Ankit; McGaughey, Alan J. H.
  • Journal of Applied Physics, Vol. 116, Issue 7
  • DOI: 10.1063/1.4893185

Thermal Expansion and Grüneisen Parameters of Amorphous Silicon: A Realistic Model Calculation
journal, September 1997


First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review
journal, April 2016


Lattice thermal conductivity of silicon from empirical interatomic potentials
journal, July 2005


Electrical and Thermal Properties of Bi 2 Te 3
journal, December 1957


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

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Nonmetallic crystals with high thermal conductivity
journal, January 1973


Magnetic and thermoelectric properties of R3Cu3Sb4 (R=La, Ce, Gd, Er)
journal, March 1998

  • Fess, K.; Kaefer, W.; Thurner, Ch.
  • Journal of Applied Physics, Vol. 83, Issue 5
  • DOI: 10.1063/1.367018

Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996


Structure and Lattice Thermal Conductivity of Fractionally Filled Skutterudites: Solid Solutions of Fully Filled and Unfilled End Members
journal, April 1998