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

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.

Recommended citation: Davis A. and Agrawal V., Transmitting multiple high-frequency waves across length scales using the concurrent atomistic-continuum method, Computational Materials Science, 214 (2022), 111702. https://doi.org/10.1016/j.commatsci.2022.111702