Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations.

@article{Fan2017BimodalGS,
  title={Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations.},
  author={Zheyong Fan and Petri Hirvonen and Luiz Felipe C. Pereira and Mikko M. Ervasti and Ken R. Elder and D. Donadio and Ari Harju and Tapio Ala‐Nissila},
  journal={Nano letters},
  year={2017},
  volume={17 10},
  pages={
          5919-5924
        }
}
Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model… 

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References

SHOWING 1-10 OF 66 REFERENCES

Thermal transport across twin grain boundaries in polycrystalline graphene from nonequilibrium molecular dynamics simulations.

A critical grain size is identified below which the contribution of the tilt boundaries to the conductivity becomes comparable to that of the contribution from the grains themselves, which is significantly higher than that of any other thermoelectric interfaces reported in the literature.

Bimodal Phonon Scattering in Graphene Grain Boundaries.

A simultaneous comparison of thermal transport in supported single crystalline graphene to thermal transport across an individual graphene GB is reported, showing that thermal conductance through an isolated GB can be up to an order of magnitude lower than the theoretically anticipated values.

In-Plane Thermal Conductivity of Polycrystalline Chemical Vapor Deposition Graphene with Controlled Grain Sizes.

Manipulation of the chemical vapor deposition graphene synthesis conditions, such as operating P, T, heating/cooling time intervals, and precursor gas concentration ratios (CH4/H2), allowed for

Tailoring the thermal and electrical transport properties of graphene films by grain size engineering

A segregation–adsorption chemical vapour deposition method to grow well-stitched high-quality monolayer graphene films with a tunable uniform grain size by using a Pt substrate with medium carbon solubility enables the determination of the scaling laws of thermal and electrical conductivities as a function of grain size.

Multiscale modeling of thermal conductivity of polycrystalline graphene sheets.

The results reveal that the ultra-fine grained graphene structures have thermal conductivity one order of magnitude smaller than that of pristine graphene.

Lattice thermal transport in large-area polycrystalline graphene

scattering from the grain boundary roughness. Thermal transport in the large-area sample is considered in the Corbino-membrane geometry, with heatflowing through a network of thermal resistors and

Kapitza conductance of symmetric tilt grain boundaries in graphene

Non-equilibrium molecular dynamics simulations were employed to study the Kapitza conductance of symmetric tilt grain boundaries in the monolayer graphene sheet. Both armchair and zig-zag oriented

Grain Boundary Energy and Grain Size Dependences of Thermal Conductivity of Polycrystalline Graphene

We investigate with molecular dynamics simulations the dependences of thermal conductivity (κ) of polycrystalline graphene on grain boundary (GB) energy and grain size. Hexagonal grains and grains

Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Two-dimensional materials have unusual phonon spectra due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport
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