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- Title
Simulations of thermal conductance across tilt grain boundaries in graphene.
- Authors
Wang, Peng; Gong, Bo; Feng, Qiong; Wang, Hong-Tao
- 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·K 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.
- Publication
Acta Mechanica Sinica, 2012, Vol 28, Issue 6, p1528
- ISSN
0567-7718
- Publication type
Article
- DOI
10.1007/s10409-012-0166-8