Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from {\it ab initio} calculation

Abstract

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the {\it ab initio} calculation and applying the quantum mechanical non-equilibrium Green's function approach. Specially, there are two main findings from our calculation: (1). the thermal conductivity can reach a high value of 310 W/K/m in a 100 nm polyethylene chain at room temperature; (2). the Young's modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain $32.85$ (ultimate) strain before undergoing structural phase transition into gaseous ethylene.

published in J. Appl. Phys. (2012)

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Cited by in corpus (3)

• A Thermal Resistance Network Model for Heat Conduction of Amorphous Polymers
• A comparative study of two molecular mechanics models based on harmonic potentials
• $\mathbf{Ab}\mathbf{initio}$ search of polymer crystals with high thermal conductivity