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Characterizing phonon thermal conduction in polycrystalline graphene

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Abstract

Phonon thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity κ of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal patch model in close consistency with microstructural characterization in experiments. The effects of grain size, alignment, and temperature were identified with discussion on the microscopic phonon scattering mechanisms. The effective thermal conductivity was found to increase with the grain size and decrease with the mismatch angle and dislocation density at the grain boundaries (GBs). The ∼ T−1 temperature dependence of κ is significantly weakened in the polycrystals. The effect of GBs in modifying thermal transport properties of graphene was characterized by their effective width and thermal conductivity as an individual phase, which was later included in a predictive effective medium model that showed degraded reduction in thermal conductivity for grains larger than a few micrometers.

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ACKNOWLEDGMENTS

This work was supported by the National Natural Science Foundation of China through Grant Nos. 11222217 and 11002079, Tsinghua University Initiative Scientific Research Program 2011Z02174. The computation was performed on the Explorer 100 cluster system of Tsinghua National Laboratory for Information Science and Technology.

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  1. Applied Mechanics Laboratory, Department of Engineering Mechanics and Center for Nano and Micro Mechanics, Tsinghua University, Beijing, 100084, China

    Yanlei Wang, Zhigong Song & Zhiping Xu

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  1. Yanlei Wang
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Correspondence to Zhiping Xu.

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Wang, Y., Song, Z. & Xu, Z. Characterizing phonon thermal conduction in polycrystalline graphene. Journal of Materials Research 29, 362–372 (2014). https://doi.org/10.1557/jmr.2013.380

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