Implications of phonon anisotropy on thermal conductivity of fluorite oxides

TL;DR

This study investigates how phonon anisotropy affects thermal conductivity in fluorite oxides, revealing that bulk conductivity remains isotropic despite anisotropic phonon properties, but external stimuli can induce apparent anisotropy.

Contribution

The paper provides a detailed analysis of phonon anisotropy effects on thermal conductivity in fluorite oxides, highlighting the importance of considering all directions for accurate measurements.

Findings

Bulk thermal conductivity remains isotropic despite phonon anisotropy.

External stimuli can induce apparent anisotropy in thermal conductivity.

Low symmetry directions significantly contribute to overall thermal conductivity.

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.