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

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

2012-03-15

arxiv.org/abs/1203.3369v1

Physics

Condensed Matter

Materials Science

4 pages, 4 figs

Scientific paper

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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