Using molecular dynamics and Wigner transport theory, the authors show that thermal conductivity of amorphous HfO2 increases continuously from 50K to 2000K, driven by low-frequency vibrations and convection near the glass transition.
Lattice distortion leads to glassy thermal transport in crystalline Cs$_3$Bi$_2$I$_6$Cl$_3$
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abstract
The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior from 20~K to 300~K, after synthesizing Cs$_3$Bi$_2$I$_6$Cl$_3$ single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs$_3$Bi$_2$I$_6$Cl$_3$ has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the Wigner formulation of thermal transport, we reproduce the experimental thermal conductivities based on lattice-distorted structures. This study thus provides a framework for predicting and understanding glassy thermal transport in materials with strong lattice disorder.
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Thermal transport of amorphous hafnia across the glass transition
Using molecular dynamics and Wigner transport theory, the authors show that thermal conductivity of amorphous HfO2 increases continuously from 50K to 2000K, driven by low-frequency vibrations and convection near the glass transition.