Recent Progress in the Concurrent Atomistic-Continuum (CAC) Method and its Application in Phonon Transport

TL;DR

This paper reviews recent advancements in the Concurrent Atomistic-Continuum (CAC) method, demonstrating its effectiveness in simulating phonon transport phenomena such as heat pulse propagation, phonon-dislocation interactions, and interfacial resistance.

Contribution

It introduces recent developments in the CAC method and showcases its application in modeling complex phonon transport phenomena at atomistic and continuum scales.

Findings

Visualization of phonon focusing and wave interference

Insights into dislocation drag and Kapitza resistance

Development of a flux quantification method for transient transport

Abstract

This work presents recent the progress in the development of the Concurrent Atomistic-Continuum (CAC) method for coarse-grained space- and time-resolved atomistic simulations of phonon transport. Application examples, including heat pulses propagating across grain boundaries and phase interfaces, as well as the interactions between phonons and moving dislocations, are provided to demonstrate the capabilities of CAC. The simulation results provide visual evidence and reveal the underlying physics of a variety of phenomena including: phonon focusing, wave interference, dislocation drag, interfacial Kapitza resistance caused by quasi-ballistic phonon transport, etc. A new method to quantify fluxes in transient transport processes is also introduced.