The dependence of lattice thermal conductivity on phonon modes in pyrochlore‐related Ln₂Sn₂O₇ (Ln = La, Gd)

Abstract

Rare-earth pyrochlore materials are promising thermal barrier coatings materials and fundamental understanding of their thermal transport is crucial for further improving its performance. In this work, using density functional theory (DFT) method, we calculated the intrinsic lattice thermal conductivities l of Ln 2 Sn 2 O 7 (Ln = La, Gd) and conducted a comprehensive analysis on the mode thermal conductivity, relaxation time, Grüneisen parameters, group velocity, and specific heat, respectively. It is How to cite this article: Li Z, Yang J, Xing Y, Wan C, Watanabe S, Pan W. The dependence of lattice thermal conductivity on phonon modes in pyrochlorerelated Ln 2 Sn 2 O 7 (Ln = La, Gd).

Thermal conduction mechanism of ferroelastic Zr‐Y‐Yb‐Ta‐Nb‐O high‐entropy oxides with glass‐like thermal conductivity

“…The former method-based DFT has been successfully applied to study the lattice thermal transport of materials with a single phonon mode. 30,31 In contrast, MD simulation is calculated based on a large-scale system, involving the complete anharmonicity of atomic interactions and clear treatment of the disorder. [32][33][34] Recently, MD simulation has been applied to simulate the thermal conductivity of a binary system.…”

“…The two widely used theoretical methods for thermal conductivity studies are the first‐principles calculations based on density functional theory (DFT) and the classic molecular dynamics (MD) simulations. The former method‐based DFT has been successfully applied to study the lattice thermal transport of materials with a single phonon mode 30,31 . In contrast, MD simulation is calculated based on a large‐scale system, involving the complete anharmonicity of atomic interactions and clear treatment of the disorder 32–34 .…”