Low thermal conductivity of graphyne nanotubes from molecular dynamics study
M Hu and YH Jing and XL Zhang, PHYSICAL REVIEW B, 91, 155408 (2015).
It is well known that carbon nanotubes (CNTs) possess ultrahigh thermal conductivity that is comparable to bulk diamond. However, no research has studied the possible low thermal conductivity of different CNTs so far. By performing nonequilibrium molecular dynamic simulations, we reveal that the perfect graphyne nanotube (GNT) exhibits an unprecedentedly low thermal conductivity (below 10 W/mK at room temperature), which is generally two orders of magnitude lower than that of ordinary CNTs and even lower than the values reported for defected, doped, and chemically functionalized CNTs. By performing phonon polarization and spectral energy density analysis, we observe that the ultralow thermal conductivity stems from the unique atomic structure of the GNT, consisting of the weak acetylenic linkage (sp C-C bonds) and the strong hexagonal ring (s p(2) C-C bonds), which results in a large vibrational mismatch between these two components, and thus induces significantly inefficient heat transfer. Moreover, the thermal transport in GNT with a large number of acetylenic linkages is dominated by the low frequency longitudinal modes in the linkage. Such strong confinement of the low frequency thermal energy results in the extremely low thermal conductivity due to the flattened phonon dispersion curves (low phonon group velocities). The exploration of the abnormal thermal transport of GNTs paves the way for design and application of the relevant devices that could benefit from the ultralow thermal conductivity, such as thermoelectrics for energy conversion.
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