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)

References in corpus (4)

• Quantum thermal transport in nanostructures
• Thermal conductance of graphene and dimerite
• Chiral symmetry analysis and rigid rotational invariance for the lattice dynamics of single-wall carbon nanotubes
• A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

Cited by in corpus (1)

• A comparative study of two molecular mechanics models based on harmonic potentials