Tutorial: Concepts and numerical techniques for modeling individual phonon transmission at interfaces

Abstract

At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In this tutorial, we give an account of how an extension of the Atomistic Green's Function (AGF) method based on the concept of the Bloch matrix can be used to model the transmission of individual phonon modes and allow us to determine the wavelength and polarization dependence of the phonon transmission. Within this framework, we can explicitly establish the relationship between the phonon transmission coefficient and dispersion. Details of the numerical methods used in the extended AGF method are provided. To illustrate how the extended AGF method can be applied to yield insights into individual phonon transmission, we study the (16,0)/(8,0) carbon nanotube intramolecular junction. The method presented here sheds light on the modal contribution to interfacial thermal transport between solids.

16 pages, 8 figures

References in corpus (7)

• Energy Dissipation and Transport in Nanoscale Devices
• Quantum thermal transport in nanostructures
• Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces
• Thermal rectification in carbon nanotube intramolecular junctions: Molecular dynamics calculations
• Conductance calculations for quantum wires and interfaces: mode matching and Green functions
• Effect of Grain Boundaries on Thermal Transport in Graphene
• Phonon Eigenspectrum-Based Formulation of the Atomistic Green's Function Method

Cited by in corpus (10)

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• Atomistic S-matrix method for numerical simulation of phonon reflection, transmission and boundary scattering
• Thermal resistance of GaN/AlN graded interfaces
• Structure-specific, mode-resolved phonon coherence and specularity at graphene grain boundaries
• Specular transmission and diffuse reflection in phonon scattering at grain boundary
• The Atomistic Green's Function method for acoustic and elastic wave-scattering problems
• Influence of ferroelastic domain walls on thermal conductivity
• Effect of boundary roughness on the attenuation of specular phonon reflection in graphene
• Control of wave scattering for robust coherent transmission in a disordered medium
• Interface phonon modes governing the ideal limit of thermal transport across diamond/cubic boron nitride interfaces