Abstract
In order to investigate the thermal transport in one-dimensional (1D) superlattice and quasicrystal chains, the simple harmonic-oscillator model and the C60 chains model, are studied through non-equilibrium molecular dynamics simulation. In the simple harmonic-oscillator model, we construct a simple periodic harmonic-oscillator chain by using two different stiffness coefficients alternatively. It is found that its thermal conductivity is smaller than in non-periodic chains, no matter which stiffness coefficient is used in the non-periodic chains. In order to test if this is true in a real material structure, a superlattice C60 chain is constructed by connecting perfect and defective C60 alternatively. The calculation outcome of the C60 chains coincides with the results of the simple harmonic-oscillator model, that the thermal conductivity of the superlattice C60 chain is smaller than that of perfect and defective crystal C60 chains. Besides this, we also studied the thermal transport properties of the quasicrystal C60 chain, which consists of a random defective C60 molecular structure. It is found that the thermal conductivity of the quasicrystal structure is far less than that of the crystal and superlattice chains. The phonon spectra of the perfect, defective and superlattice C60 chain are provided to give corresponding supports. Our results also propose a controllable method for the thermal management in nanoscale materials.
Published Version
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