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Title: Kapitza thermal resistance across individual grain boundaries in graphene
Authors: Azizi, Khatereh
Hirvonen, Petri
Fan, Zheyong
Harju, Ari
Elder, Ken R.
Ala-Nissila, Tapio
Allaei, Mehdi V.
Keywords: Grain boundary
Kapitza resistance
Graphene
Molecular dynamics
Phase field crystal
Issue Date: 2017
Publisher: © Elsevier
Citation: AZIZI, K. ... et al, 2017. Kapitza thermal resistance across individual grain boundaries in graphene. Carbon, 125, pp. 384-390.
Abstract: We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations. We construct bicrystalline graphene samples containing grain boundaries with symmetric tilt angles using the two-dimensional phase field crystal method and then relax the samples with MD. The corresponding Kapitza resistances are then computed using nonequilibrium MD simulations. We find that the Kapitza resistance depends strongly on the tilt angle and shows a clear correlation with the average density of defects in a given grain boundary, but is not strongly correlated with the grain boundary line tension. We also show that quantum effects are significant in quantitative determination of the Kapitza resistance by applying the mode-by-mode quantum correction to the classical MD data. The corrected data are in good agreement with quantum mechanical Landauer-Butticker calculations.
Description: This paper is closed access until 18th September 2018.
Sponsor: This research has been supported by the Academy of Finland through its Centres of Excellence Program (Project No. 251748). We acknowledge the computational resources provided by Aalto Science-IT project and Finland's IT Center for Science (CSC). K. A. acknowledges the financial support from Iran Ministry of Science and Technology. P.H. acknowledges financial support from the Foundation for Aalto University Science and Technology, and from the Vilho, Yrjo and Kalle Vaisala Foundation of the Finnish Academy of Science and Letters. Z.F. acknowledges the support of the National Natural Science Foundation of China (Grant No. 11404033). K.R.E. acknowledges financial support from the National Science Foundation under Grant No. DMR-1506634. S. M. V. A. acknowledges partial support from the Research Council of the University of Tehran.
Version: Published
DOI: 10.1016/j.carbon.2017.09.059
URI: https://dspace.lboro.ac.uk/2134/26994
Publisher Link: https://doi.org/10.1016/j.carbon.2017.09.059
ISSN: 0008-6223
Appears in Collections:Closed Access (Maths)

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