Journal
JOURNAL OF APPLIED PHYSICS
Volume 111, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4729489
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Funding
- Grant Research Foundation (DFG) Germany
- Academic Research Fund Tier 1 from Ministry of Education, Singapore [56/11]
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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 310Wm(-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. (C) 2012 American Institute of Physics. [http://dx. doi. org/10.1063/1.4729489]
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