Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics
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document.pdf
Description
Published version
Size
5.89 MB
Format
Adobe PDF
Checksum (MD5)
a1da77028be4355c7f5e1466b0a411ff
Author(s)
Seyf, Hamid Reza
Gordiz, Kiarash
DeAngelis, Freddy
Henry, Asegun
Date Issued
February 2019
Journal
Journal of Applied Physics
Publisher
AIP Publishing
Citation
Seyf, Hamid Reza et al., "Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics." Journal of Applied Physics 125, 8 (February 2019): 081101 ©2019 Authors
Version
Final published version
Abstract
While current descriptions of thermal transport exist for well-ordered solids, i.e., crystal lattices, new methods are needed to describe thermal transport in systems with lack of symmetry such as structurally/compositionally disordered solids and interfaces. In this tutorial, we discuss the formalism, implementation, and application of two recently developed methods, Green-Kubo modal analysis and interface conductance modal analysis, to predict the thermal conductivity and thermal interface conductance, respectively. Specifically, these methods enable the prediction of phonon contributions to transport in crystalline materials with any level of defects, up through fully amorphous solids, dilute to fully random alloys, molecules, nanostructures, and across interfaces involving any of these material classes - all within a single and unified perspective. This tutorial article not only describes the methods, but also provides example codes that can be used for their direct implementation. The design and functionality of the codes is also discussed in order to reduce the barrier to more extensive utilization of these approaches by others.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1063/1.5081722
