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    Vibrational and diffusional thermal transport in amorphous and deeply supercooled liquid alumina

    Honggang Zhang, Xiaoyi Chen, Yangshun Lan, and Changchun Ding

    Dingbo Zhang and Yuxiang Ni

    Hua Bao*

    • School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, China

    • *Contact author: hua.bao@sjtu.edu.cn

    Phys. Rev. B 113, 224318 – Published 26 June, 2026

    DOI: https://doi.org/10.1103/kfp9-rdth

    Abstract

    Thermal transport in amorphous materials involves a complex interplay between anharmonicity and atomic-scale dynamics, particularly across the glass transition. To elucidate the underlying mechanisms, we investigate the temperature dependence of thermal transport in amorphous Al2O3 by combining homogeneous nonequilibrium and equilibrium molecular dynamics (HNEMD and EMD) with the Wigner transport equation (WTE), complemented by structural and dynamical analyses. The thermal conductivity exhibits a significant nonmonotonic temperature dependence, increasing at low temperatures, showing a weak suppression in the glassy regime, and rising again above the glass transition temperature Tg. Below Tg, heat transport is primarily governed by vibrational excitations and is strongly modulated by anharmonic effects. The WTE framework further reveals that this behavior originates from a competition between two vibrational transport channels: population transport suppressed by anharmonic scattering, and coherence contributions enhanced by intermode coupling. Above Tg, strong atomic diffusion renders a purely vibrational description incomplete. EMD decomposition shows that atomic diffusion substantially enhances the kinetic contribution to heat transport. Meanwhile, strong anharmonic interactions give rise to a pronounced negative kinetic-potential cross correlation. This compensating effect, in turn, partially suppresses the rapid increase of the total thermal conductivity with temperature. Element- and coordination-resolved analyses further demonstrate that low-coordination oxygen species exhibit enhanced per-species dynamical activity, which plays a key role in strengthening the kinetic contribution to heat transport at high temperatures.

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