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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.
@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},
number = 22,
volume = 95,
place = {United States},
year = {Fri Jun 30 00:00:00 EDT 2017},
month = {Fri Jun 30 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 30, 2018
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