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

Journal Article · 23 May 2023 · Journal of Physics. Condensed Matter

DOI: https://doi.org/10.1088/1361-648X/acd5a1 · OSTI ID:1975144

;

; Bryan, Matthew S.;

; Hurley, David H.;

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.

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Sponsoring Organization:: USDOE

OSTI ID:: 1975144

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

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 33 Vol. 35; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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