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Simulations of thermal conductance across tilt grain boundaries in graphene

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Abstract

Non-equilibrium molecular dynamics (MD) method was performed to simulate the thermal transportation process in graphene nanoribbons (GNRs). A convenient way was conceived to introduce tilt grain boundaries (GBs) into the graphene lattice by repetitive removing C atom rows along certain directions. Comprehensive MD simulations reveal that larger-angle GBs are effective thermal barriers and substantially reduce the average thermal conductivity of GNRs. The GB thermal conductivity is ∼10W·m−1·K−1 for a bicrystal GNR with amisorientation of 21.8°, which is ∼97% less than that of a prefect GNR with the same size. The total thermal resistance has a monotonic dependence on the density of the 5–7 defects along the GBs. A theoretical model is proposed to capture this relation and resolve the contributions by both the reduction in the phonon mean free path and the defect-induced thermal resistance.

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Authors and Affiliations

  1. Institute of Applied Mechanics, Zhejiang University, 310027, Hangzhou, China

    Peng Wang, Bo Gong, Qiong Feng & Hong-Tao Wang

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  1. Peng Wang
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  2. Bo Gong
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  3. Qiong Feng
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  4. Hong-Tao Wang
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Corresponding author

Correspondence to Hong-Tao Wang.

Additional information

The project was supported by Science Foundation of Chinese University (2011QNA4038), Scientific Research Fund of Zhejiang Provincial Education Department (Z200906194) and Science and Technology Innovative Research Team of Zhejiang Province (2009R50010).

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Wang, P., Gong, B., Feng, Q. et al. Simulations of thermal conductance across tilt grain boundaries in graphene. Acta Mech Sin 28, 1528–1531 (2012). https://doi.org/10.1007/s10409-012-0166-8

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  • DOI: https://doi.org/10.1007/s10409-012-0166-8

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