Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

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Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations. / Fan, Zheyong; Hirvonen, Petri; Pereira, Luiz Felipe C; Ervasti, Mikko; Elder, Ken R.; Donadio, Davide; Harju, Ari; Ala-Nissilä, Tapio.

In: Nano Letters, Vol. 17, No. 10, 06.09.2017, p. 5919−5924.

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Fan, Zheyong ; Hirvonen, Petri ; Pereira, Luiz Felipe C ; Ervasti, Mikko ; Elder, Ken R. ; Donadio, Davide ; Harju, Ari ; Ala-Nissilä, Tapio. / Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations. In: Nano Letters. 2017 ; Vol. 17, No. 10. pp. 5919−5924.

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@article{4af8de39df69408aa237ecad9cf0fab6,
title = "Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations",
abstract = "Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model. In contrast to previous works, our results show that the scaling of the thermal conductivity with the grain size implies bimodal behavior with two effective Kapitza lengths. The scaling is dominated by the out-of-plane (flexural) phonons with a Kapitza length that is an order of magnitude larger than that of the in-plane phonons. We also show that, to get quantitative agreement with the most recent experiments, quantum corrections need to be applied to both the Kapitza conductance of grain boundaries and the thermal conductivity of pristine graphene, and the corresponding Kapitza lengths must be renormalized accordingly.",
keywords = "thermal conductivity, Kapitza conductance, Kapitza length, polycrystalline graphene, molecular dynamics",
author = "Zheyong Fan and Petri Hirvonen and Pereira, {Luiz Felipe C} and Mikko Ervasti and Elder, {Ken R.} and Davide Donadio and Ari Harju and Tapio Ala-Nissil{\"a}",
year = "2017",
month = "9",
day = "6",
doi = "10.1021/acs.nanolett.7b01742",
language = "English",
volume = "17",
pages = "5919−5924",
journal = "Nano Letters",
issn = "1530-6984",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "10",

}

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TY - JOUR

T1 - Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

AU - Fan, Zheyong

AU - Hirvonen, Petri

AU - Pereira, Luiz Felipe C

AU - Ervasti, Mikko

AU - Elder, Ken R.

AU - Donadio, Davide

AU - Harju, Ari

AU - Ala-Nissilä, Tapio

PY - 2017/9/6

Y1 - 2017/9/6

N2 - Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model. In contrast to previous works, our results show that the scaling of the thermal conductivity with the grain size implies bimodal behavior with two effective Kapitza lengths. The scaling is dominated by the out-of-plane (flexural) phonons with a Kapitza length that is an order of magnitude larger than that of the in-plane phonons. We also show that, to get quantitative agreement with the most recent experiments, quantum corrections need to be applied to both the Kapitza conductance of grain boundaries and the thermal conductivity of pristine graphene, and the corresponding Kapitza lengths must be renormalized accordingly.

AB - Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model. In contrast to previous works, our results show that the scaling of the thermal conductivity with the grain size implies bimodal behavior with two effective Kapitza lengths. The scaling is dominated by the out-of-plane (flexural) phonons with a Kapitza length that is an order of magnitude larger than that of the in-plane phonons. We also show that, to get quantitative agreement with the most recent experiments, quantum corrections need to be applied to both the Kapitza conductance of grain boundaries and the thermal conductivity of pristine graphene, and the corresponding Kapitza lengths must be renormalized accordingly.

KW - thermal conductivity

KW - Kapitza conductance

KW - Kapitza length

KW - polycrystalline graphene

KW - molecular dynamics

U2 - 10.1021/acs.nanolett.7b01742

DO - 10.1021/acs.nanolett.7b01742

M3 - Letter

VL - 17

SP - 5919−5924

JO - Nano Letters

JF - Nano Letters

SN - 1530-6984

IS - 10

ER -

ID: 15180057