Vibrational and diffusional thermal transport in amorphous and deeply supercooled liquid alumina
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 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 . Below , 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 , 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.