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arXiv · 1203.3369

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

Jin-Wu Jiang·Junhua Zhao·Kun Zhou·Timon Rabczuk
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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 $32.85% \pm 0.05%$ (ultimate) strain before undergoing structural phase transition into gaseous ethylene.

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Jin-Wu Jiang, Junhua Zhao, Kun Zhou, Timon Rabczuk. 2013-03-22. Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from {\it ab initio} calculation. https://doi.org/10.1063/1.4729489

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