Transmitting multiple high-frequency waves across length scales using the concurrent atomistic-continuum method

TL;DR

This paper introduces a novel technique within the concurrent atomistic-continuum framework that enables multiple high-frequency phonon waves to pass through interfaces without non-physical reflections, improving multiscale wave propagation modeling.

Contribution

It develops a method to incorporate the full spectrum of phonons into coarse regions, reducing wave reflection artifacts in multiscale simulations.

Findings

Successfully preserves wave coherency across interfaces

Enables multiple high-frequency wave packets to travel seamlessly

Potential applications in impact and boundary condition problems

Abstract

Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections at the atomistic-continuum interfaces due to the numerical discrepancy between the fine-scaled and coarse-scaled models. Such reflections are non-physical and may lead to unfavorable outcomes such as artificial heating in the atomistic region. In this work, we develop a technique to allow the full spectrum of phonons to be incorporated into the coarse-scaled regions of a periodic concurrent atomistic-continuum (CAC) framework. This scheme tracks phonons generated at various time steps and thus allows multiple high-frequency wave packets to travel between the atomistic and continuum regions. Simulations performed with this method demonstrate the ability of the technique to preserve the coherency of waves with a range of wavevectors as they propagate through the domain. This work has applications for systems with defined boundary conditions and may be extended to more complex problems involving waves randomly nucleated from an impact within a multiscale framework.