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Title: Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
Authors: Jiang, Jin-Wu
Zhao, Junhua
Zhou, Kun
Rabczuk, Timon
Issue Date: 2012
Source: Jiang, J. W., Zhao, J., Zhou, K., & Rabczuk, T. (2012). Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation. Journal of Applied Physics, 111(12).
Series/Report no.: Journal of Applied Physics
Abstract: 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.
ISSN: 0021-8979
DOI: 10.1063/1.4729489
Rights: © 2012 American Institute of Physics. This paper was published in Journal of Applied Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: []. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MAE Journal Articles

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