A framework for solving atomistic phonon-structure scattering problems in the frequency domain using Perfectly Matched Layer boundaries

TL;DR

This paper introduces a frequency domain numerical framework using PML boundaries for atomistic phonon-structure scattering problems, enabling detailed analysis of phonon interactions with nanostructures and complex dispersive regimes.

Contribution

The novel approach combines PML boundaries with atomistic equations to efficiently simulate phonon scattering, including mode-specific analysis and high-dimensional applications.

Findings

Accurate energy transmission coefficients for diatomic chains across wavevectors.

Demonstrated complex scattering physics including Mie oscillations.

Method matches continuum theory for long wavelengths and large structures.

Abstract

We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD wavepacket analysis, the current approach has the ability to simulate scattering from individual phonon modes, including wavevectors in highly dispersive regimes. Like the Atomistic Green's Function method, the technique reduces scattering problems to a system of linear algebraic equations via a sparse, banded matrix. However, the use of PML boundaries enables rapid absorption of scattered wave energies at the boundaries, and provides a simple and inexpensive interpretation of the scattered phonon energy flux calculated from the energy dissipation rate in the PML. The accuracy of the method is demonstrated on connected monoatomic chains, for which an analytic solution is known. The parameters defining the PML are found to affect the performance and guidelines for selecting optimal parameters are given. The method is used to study the energy transmission coefficient for connected diatomic chains over all available wavevectors for both optical and longitudinal phonons; it is found that when there is discontinuity between sublattices, even connected chains of equivalent acoustic impedence have near-zero transmission coefficient for short wavelengths. The phonon scattering cross section of an embedded nanocylinder is calculated for a wide range of frequencies to demonstrate the extension of the method to high dimensions. The calculations match continuum theory for long wavelength phonons and large cylinder radii, but otherwise show complex physics including Mie oscillations which terminate when incident phonon frequencies exceeds the maximum available frequency in the embedded nanocylinder, and scattering efficiencies larger than two near the Brillouin zone edge.