Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling

Abstract

Anomalous heat transport in one-dimensional nanostructures, such as nanotubes and nanowires, is a widely debated problem in condensed matter and statistical physics, with contradicting pieces of evidence from experiments and simulations. Using a comprehensive modeling approach, comprised of lattice dynamics and molecular dynamics simulations, we proved that the infinite length limit of the thermal conductivity of a (10,0) single-wall carbon nanotube is finite but this limit is reached only for macroscopic lengths due to thermal phonon mean free path of several millimeters. Our calculations showed that the extremely high thermal conductivity of this system at room temperature is dictated by quantum effects. Modal analysis showed that the divergent nature of thermal conductivity, observed in one-dimensional model systems, is suppressed in carbon nanotubes by anharmonic scattering channels provided by the flexural and optical modes with polarization in the plane orthogonal to the transport direction.

7 pages, 4 figures

References in corpus (6)

• Heat Transport in low-dimensional systems
• Frequency-dependent phonon mean free path in carbon nanotubes from non-equilibrium molecular dynamics
• A new regime of nanoscale thermal transport: collective diffusion counteracts dissipation inefficiency
• Steady-State Heat Transport: Ballistic-to-Diffusive with Fourier's Law
• Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
• Anomalous heat transport in classical many-body systems: overview and perspectives

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