Nano-crystalline inclusions as a low-pass filter for thermal transport in a-Si

TL;DR

This study uses atomistic simulations to investigate how nanocrystalline inclusions influence acoustic wave propagation and thermal transport in amorphous silicon, revealing a low-pass filter effect at interfaces.

Contribution

It demonstrates that amorphous/crystalline interfaces act as low-energy pass filters, affecting thermal transport in composite systems, which is not captured by traditional mean free path models.

Findings

Interfaces slow down high kinetic energy vibrations

Resonant acoustic properties are complex and not additive

Heterogeneous wavepacket propagation impacts thermal transport

Abstract

We use atomistic simulations to study the resonant acoustic modes and compare different calculations of the acoustic mean-free path in amorphous systems with nanometric crystalline spherical inclusions. We show that the resonant acoustic properties are not a simple combination of the vibrations in the inclusions and in the amorphous matrix. The presence of the inclusion affects the transport properties mainly in the frequency range separating simple scattering from multiple scattering processes. However, propagation of acoustic wavepackets is spatially heterogeneous and shows that the amorphous/crystalline interface acts as a low energy pass filter slowing down the high kinetic energy motion whatever the vibration frequency. These heterogeneities cannot be catched by the mean free path, but still they must play an important role in thermal transport, thus raising the question of the correct modeling of thermal transport in composite systems.