Simulation of Heat Transport in Graphene Nanoribbons Using the Ab-Initio Scattering Operator
Name
Simulation of heat.pdf
Size
1.16 MB
Format
Adobe PDF
Checksum (MD5)
62a88620a52f6c3ccc151d756dbd39b0
Author(s)
Landon, Colin Donald
Hadjiconstantinou, Nicolas
Date Issued
November 2014
Journal
Proceedings of the ASME 2014 International Mechanical Engineering Congress and Exposition
Publisher
American Society of Mechanical Engineers (ASME)
Citation
Landon, Colin D., and Nicolas G. Hadjiconstantinou. “Simulation of Heat Transport in Graphene Nanoribbons Using the Ab-Initio Scattering Operator.” ASME, 2014. V08AT10A018. © 2014 by ASME
Version
Final published version
Abstract
We present a deviational Monte Carlo method for simulating phonon transport in graphene using the ab initio 3-phonon scattering operator. This operator replaces the commonly used relaxation-time approximation, which is known to neglect, among other things, coupling between out of equilibrium states that are particularly important in graphene. Phonon dispersion relations and transition rates are obtained from density functional theory calculations. The proposed method provides, for the first time, means for obtaining solutions of the Boltzmann transport equation with ab initio scattering for time- and spatially-dependent problems. The deviational formulation ensures that simulations are computationally feasible for arbitrarily small temperature differences; within this formulation, the ab initio scattering operator is treated using an efficient stochastic algorithm which, in the limit of large number of states, outperforms the more traditional deterministic methods used in solutions of the homogeneous Boltzmann equation. We use the proposed method to study heat transport in graphene ribbons.
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.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1115/IMECE2014-36473
