Thermal conduction mechanisms in boron nitride nanotubes: Few-shell versus all-shell conduction

Savić, Ivana; Stewart, Derek A.; Mingo, Natalio

doi:10.1103/physrevb.78.235434

Cited by 22 publications

(17 citation statements)

References 35 publications

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“…A strong impact of edge disorder profile on the thermal conductance was found, as well as an edge shape dependence of thermal conductance, opening interesting perspectives for thermoelectrical applications. One should remark that this linear scaling method can be implemented without major difficulty to a wide range of other materials, including Boron-nitridebased materials 56 or silicon-based materials (nanowires, superlattices, etc.). …”

Section: Discussionmentioning

confidence: 99%

Efficient linear scaling method for computing the thermal conductivity of disordered materials

Sevinçli

Roche

et al. 2011

Phys. Rev. B

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An efficient order−N real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator and the Lanczos tridiagonalization scheme, efficiently treats the propagation of phonon wave-packets in real-space and the phonon diffusion coefficients. The mean free paths and the thermal conductance can be determined from the diffusion coefficients. These quantities can be extracted simultaneously for all frequencies, which is another advantage in comparison with the Green's function based approaches. Additionally, multiple scattering phenomena can be followed through the time dependence of the diffusion coefficient deep into the diffusive regime, and the onset of weak or strong phonon localization could possibly be revealed at low temperatures for thermal insulators. The accuracy of our computational scheme is demonstrated by comparing the calculated phonon mean free paths in isotope-disordered carbon nanotubes with Landauer simulations and analytical results. Then, the upscalibility of the method is illustrated by exploring the phonon mean free paths and the thermal conductance features of edge disordered graphene nanoribbons having widths of ∼20 nanometers and lengths as long as a micrometer, which are beyond the reach of other numerical techniques. It is shown that, the phonon mean free paths of armchair nanoribbons are smaller than those of zigzag nanoribbons for the frequency range which dominate the thermal conductance at low temperatures. This computational strategy is applicable to higher dimensional systems, as well as to a wide range of materials.

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Section: Discussionmentioning

confidence: 99%

Efficient linear scaling method for computing the thermal conductivity of disordered materials

Sevinçli

Roche

et al. 2011

Phys. Rev. B

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“…(6) is not directly used to determine (ω) by calculating q(ω) for a single N and by solving for (ω). Instead, the MFPs are found by plotting [q(ω)/ T ] −1 versus the chain length N for various N , looking for a linear dependence and determining (ω) from the inverse slope [25,31,32]. This procedure suppresses the numerical error and also allows for an estimation of the validity of Eq.…”

Section: B Mean Free Pathsmentioning

confidence: 99%

Nonequilibrium phonon mean free paths in anharmonic chains

et al. 2015

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Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the frequency-dependent phonon mean free paths (MFPs) for an anharmonic chain, delivering insight into the diverging thermal conductivity observed in computer simulations. In our approach, the MFPs are extracted from the length dependence of the spectral heat current obtained from nonequilibrium molecular dynamics simulations. At low frequencies, the results reveal a power-law dependence of the MFPs on frequency, in agreement with the diverging conductivity and the recently determined equilibrium MFPs. At higher frequencies, however, the nonequilibrium MFPs consistently exceed the equilibrium MFPs, highlighting the differences between the two quantities. Exerting pressure on the chain is shown to suppress the mean free paths and to generate a weaker divergence of MFPs at low frequencies. The results deliver important insight into the anomalous thermal conduction in low-dimensional systems and also reveal differences between the MFPs obtained from equilibrium and nonequilibrium simulations.

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“…Unlike carbon, limited work has been published on the thermal transport properties [43][44][45][46][47][48][49] of BN nanostructures despite their potential use in nanoscale thermal management applications due to their remarkable thermal transport properties comparable to carbon based nanostructures [50][51][52][53][54][55][56][57][58][59][60][61][62][63] .…”

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confidence: 99%

Characterization of thermal transport in low-dimensional boron nitride nanostructures

et al. 2011

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Recent advances in the synthesis of hexagonal boron nitride (BN) based nanostructures, similar to graphene, graphene nanoribbons, and nanotubes, have attracted significant interest into characterization of these materials. While electronic and optical properties of BN based materials have been widely studied, the thermal transport has not been thoroughly investigated. In this paper, the thermal transport properties of these BN nanostructures are systematically studied using equilibrium molecular dynamics with a Tersoff type empirical interatomic potential which is reparameterized to represent experimental structure and phonon dispersion of 2D hexagonal BN. Our simulations show that BN nanostructures have considerably high thermal conductivities but are still quite lower than carbon based counterparts. Qualitatively, however, the thermal conductivity of carbon and BN nanoribbons display similar behavior with respect to the variation of width and edge structure (zigzag and armchair). Additionally, thermal conductivities of (10,10) and (10,0) nanotubes, both carbon and BN, are found to have very weak dependence on their chirality.

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Thermal conduction mechanisms in boron nitride nanotubes: Few-shell versus all-shell conduction

Cited by 22 publications

References 35 publications

Efficient linear scaling method for computing the thermal conductivity of disordered materials

Efficient linear scaling method for computing the thermal conductivity of disordered materials

Nonequilibrium phonon mean free paths in anharmonic chains

Characterization of thermal transport in low-dimensional boron nitride nanostructures

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