Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation

Jin Wu Jiang, Junhua Zhao, Kun Zhou, Timon Rabczuk

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The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the 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 Wm -1 K -1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young's modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85 0.05 (ultimate) strain before undergoing structural phase transition into gaseous ethylene.

Original languageEnglish
Article number124304
JournalJournal of Applied Physics
Issue number12
Publication statusPublished - 2012 Jun 15
Externally publishedYes


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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