Campus Units

Electrical and Computer Engineering, Mechanical Engineering

Document Type

Article

Publication Version

Published Version

Publication Date

3-2017

Journal or Book Title

Applied Physics Letters

Volume

110

Issue

13

First Page

133107

DOI

10.1063/1.4979315

Abstract

We present results from a computational framework integrating genetic algorithm and molecular dynamics simulations to systematically design isotope engineered graphene structures for reduced thermal conductivity. In addition to the effect of mass disorder, our results reveal the importance of atomic distribution on thermal conductivity for the same isotopic concentration. Distinct groups of isotope-substituted graphene sheets are identified based on the atomic composition and distribution. Our results show that in structures with equiatomic compositions, the enhanced scattering by lattice vibrations results in lower thermal conductivities due to the absence of isotopic clusters.

Comments

This article is from Davies, Michael, Baskar Ganapathysubramanian, and Ganesh Balasubramanian. "Optimizing isotope substitution in graphene for thermal conductivity minimization by genetic algorithm driven molecular simulations." Applied Physics Letters 110, no. 13 (2017): 133107. DOI:10.1063/1.4979315. Posted with permission.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Available for download on Thursday, March 01, 2018

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