Implications of phonon anisotropy on thermal conductivity of fluorite oxides

Adnan, Saqeeb; Jin, Miaomiao; Bryan, Matthew S.; Manley, Michael E.; Hurley, David H.; Khafizov, Marat

doi:10.1088/1361-648X/acd5a1

Title: Implications of phonon anisotropy on thermal conductivity of fluorite oxides

Abstract

Abstract Fluorite oxides are attractive ionic compounds for a range of applications with critical thermal management requirements. In view of recent reports alluding to anisotropic thermal conductivity in this face-centered cubic crystalline systems, we perform a detailed analysis of the impact of direction-dependent phonon group velocities and lifetimes on the thermal transport of fluorite oxides. We demonstrate that the bulk thermal conductivity of this class of materials remains isotropic despite notable anisotropy in phonon lifetime and group velocity. However, breaking the symmetry of the phonon lifetime under external stimuli including boundary scattering present in nonequilibrium molecular dynamics simulations of finite size simulation cell gives rise to apparent thermal conductivity anisotropy. We observe that for accurate determination of thermal conductivity, it is important to consider phonon properties not only along high symmetry directions commonly measured in inelastic neutron or x-ray scattering experiments but also of those along lower symmetry. Our results suggests that certain low symmetry directions have a larger contribution to thermal conductivity compared to high symmetry ones.

Authors:

;

; Bryan, Matthew S.;

; Hurley, David H.;

Publication Date:: Wed May 24 00:00:00 EDT 2023

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Thermal Energy Transport under Irradiation (TETI)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1975144

Alternate Identifier(s):: OSTI ID: 1973714; OSTI ID: 1976006

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Published Article

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Name: Journal of Physics. Condensed Matter Journal Volume: 35 Journal Issue: 33; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United Kingdom

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; anisotropy; thermal conductivity; phonon anisotropy; fluorite oxides

Citation Formats


                    Adnan, Saqeeb, Jin, Miaomiao, Bryan, Matthew S., Manley, Michael E., Hurley, David H., and Khafizov, Marat. Implications of phonon anisotropy on thermal conductivity of fluorite oxides.  United Kingdom: N. p., 2023. 
Web.  doi:10.1088/1361-648X/acd5a1.

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                    Adnan, Saqeeb, Jin, Miaomiao, Bryan, Matthew S., Manley, Michael E., Hurley, David H., & Khafizov, Marat. Implications of phonon anisotropy on thermal conductivity of fluorite oxides.  United Kingdom.  https://doi.org/10.1088/1361-648X/acd5a1

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                    Adnan, Saqeeb, Jin, Miaomiao, Bryan, Matthew S., Manley, Michael E., Hurley, David H., and Khafizov, Marat. Wed .  
"Implications of phonon anisotropy on thermal conductivity of fluorite oxides".  United Kingdom.  https://doi.org/10.1088/1361-648X/acd5a1.

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@article{osti_1975144,

  title        = {Implications of phonon anisotropy on thermal conductivity of fluorite oxides},

  author       = {Adnan, Saqeeb and Jin, Miaomiao and Bryan, Matthew S. and Manley, Michael E. and Hurley, David H. and Khafizov, Marat},

  abstractNote = {Abstract Fluorite oxides are attractive ionic compounds for a range of applications with critical thermal management requirements. In view of recent reports alluding to anisotropic thermal conductivity in this face-centered cubic crystalline systems, we perform a detailed analysis of the impact of direction-dependent phonon group velocities and lifetimes on the thermal transport of fluorite oxides. We demonstrate that the bulk thermal conductivity of this class of materials remains isotropic despite notable anisotropy in phonon lifetime and group velocity. However, breaking the symmetry of the phonon lifetime under external stimuli including boundary scattering present in nonequilibrium molecular dynamics simulations of finite size simulation cell gives rise to apparent thermal conductivity anisotropy. We observe that for accurate determination of thermal conductivity, it is important to consider phonon properties not only along high symmetry directions commonly measured in inelastic neutron or x-ray scattering experiments but also of those along lower symmetry. Our results suggests that certain low symmetry directions have a larger contribution to thermal conductivity compared to high symmetry ones.},

  doi          = {10.1088/1361-648X/acd5a1},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 33,

  volume       = 35,

  place        = {United Kingdom},

  year         = {Wed May 24 00:00:00 EDT 2023},

  month        = {Wed May 24 00:00:00 EDT 2023}

}

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Title: Implications of phonon anisotropy on thermal conductivity of fluorite oxides

Abstract

Citation Formats

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A computational study on the superionic behaviour of ThO 2 journal, January 2016

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Time-resolved surface acoustic wave propagation across a single grain boundary journal, March 2006

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Direct Solution to the Linearized Phonon Boltzmann Equation journal, June 2013

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Sensitivity of thermal transport in thorium dioxide to defects journal, June 2018

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

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Solid oxide fuel cells based on Ce(Gd)O2 $minus; x electrolytes journal, July 1996

Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source journal, January 2012

Inelastic neutron scattering investigation of the lattice dynamics of ThO2 and CeO2 journal, January 1987

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A computational study on the superionic behaviour of ThO ₂
journal, January 2016

Atomistic and experimental study on thermal conductivity of bulk and porous cerium dioxide
journal, April 2019

Nondestructive characterization of polycrystalline 3D microstructure with time-domain Brillouin scattering
journal, June 2019

The utilization of ceria in industrial catalysis
journal, April 1999

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Group theoretical approach to computing phonons and their interactions
journal, July 2019

Thermal conductivity of bulk and porous ThO2: Atomistic and experimental study
journal, August 2019

Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer ${MoS}_{2}$
journal, July 2014

First-principles Phonon Calculations with Phonopy and Phono3py
journal, January 2023

Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity of ${UO}_{2}$ by Neutron Scattering and Theory
journal, April 2013

Distributions of phonon lifetimes in Brillouin zones
journal, March 2015

The induced anisotropy in thermal conductivity of thorium dioxide and cerium dioxide
journal, July 2017

Elasticity and Anelasticity of Metals.
journal, September 1949

Study of phonon modes in silicon nanocrystals using the adiabatic bond charge model
journal, March 2008

Modeling of $Ce O_{2}$ , ${Ce}_{2} O_{3}$ , and $Ce O_{2 - x}$ in the $LDA + U$ formalism
journal, January 2007

Thermal conductivities of ThO2, NpO2 and their related oxides: Molecular dynamics study
journal, February 2014

Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide
journal, May 1997

Lattice thermodynamic behavior in nuclear fuel ThO2 from first principles
journal, December 2018

Impact of small defects and dislocation loops on phonon scattering and thermal transport in ThO2
journal, August 2022

Nonlinear propagating modes beyond the phonons in fluorite-structured crystals
journal, November 2020

Time-resolved surface acoustic wave propagation across a single grain boundary
journal, March 2006

Temperature-dependent elastic constants of thorium dioxide probed using time-domain Brillouin scattering
journal, May 2023

Determination of the phonon dispersion of zinc blende (3C) silicon carbide by inelastic x-ray scattering
journal, June 2002

Thermodynamic properties and structural stability of thorium dioxide
journal, May 2012

YSZ-based SOFC with modified electrode/electrolyte interfaces for operating at temperature lower than 650°C
journal, May 2008

Thermal Energy Transport in Oxide Nuclear Fuel
journal, December 2021

Density-functional theory of atoms and molecules. R.G. Parr and W. Yang, Oxford University Press, New York, Oxford, 1989. IX + 333 pp. Price £45.00: Book Review
journal, July 1993

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
journal, May 2014

Phonon Optical Properties of ${Ca}_{1 - x} {Sr}_{x} F_{2}$
journal, February 1970

Direct Solution to the Linearized Phonon Boltzmann Equation
journal, June 2013

Origin of Low Thermal Conductivity in Nuclear Fuels
journal, June 2008

Sensitivity of thermal transport in thorium dioxide to defects
journal, June 2018

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

Simultaneous characterization of cross- and in-plane thermal transport in insulator patterned by directionally aligned nano-channels
journal, January 2020

A many-body potential approach to modelling the thermomechanical properties of actinide oxides
journal, February 2014

Thermal conductivity of crystalline AlN and the influence of atomic-scale defects
journal, November 2019

First principles phonon calculations in materials science
journal, November 2015

Identifying Defects in Ceria-Based Nanocrystals by UV Resonance Raman Spectroscopy
journal, October 2009

Ab initio lattice dynamics of diamond
journal, August 1993

Anisotropic thermal conductivity in uranium dioxide
journal, August 2014

The influence of lattice defects, recombination, and clustering on thermal transport in single crystal thorium dioxide
journal, November 2020

Solid oxide fuel cells based on Ce(Gd)O2 $minus; x electrolytes
journal, July 1996

Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source
journal, January 2012

Inelastic neutron scattering investigation of the lattice dynamics of ThO2 and CeO2
journal, January 1987

Assessment of empirical interatomic potential to predict thermal conductivity in ThO2 and UO2
text, January 2020

Raman and photoluminescence evaluation of ion-induced damage uniformity in ThO2
journal, March 2022

Subsurface imaging of grain microstructure using picosecond ultrasonics
journal, June 2016

Anisotropy in cubic ${UO}_{2}$ caused by electron-lattice interactions
journal, July 2021

Capturing the ground state of uranium dioxide from first principles: Crystal distortion, magnetic structure, and phonons
journal, September 2022

Computational Study of In-Plane Phonon Transport in Si Thin Films
journal, September 2014

Modelling the thermal conductivity of (U Th1−)O2 and (U Pu1−)O2
journal, November 2015

Assessment of empirical interatomic potential to predict thermal conductivity in ThO ₂ and UO ₂
journal, May 2021

Anisotropy and boundary scattering in the lattice thermal conductivity of silicon nanomembranes
journal, July 2010

Validating first-principles phonon lifetimes via inelastic neutron scattering
journal, October 2022