Abstract

Computational methods are used to control the degree of structural order in a variety of carbon materials containing primarily sp2 bonding. Room-temperature thermal conductivities are computed using non-equilibrium molecular dynamics. Our results reproduce experimental data for amorphous and glassy carbons and confirm previously proposed structural models for vitreous carbons. An atomistic model is developed for highly oriented thin films seen experimentally, with a maximum computed thermal conductivity of 35 W m−1 K−1. This value is much higher than that of the amorphous and glassy structures, demonstrating that the microstructure influences the thermal conductivity more strongly than the density.

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