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

  • 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.

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Document Type:Article
Author: Jin-Wu Jiang, Dr. Jun-Hua Zhao, K. Zhou, Timon RabczukORCiDGND
DOI (Cite-Link):https://doi.org/10.1063/1.4729489Cite-Link
Parent Title (English):Journal of Applied Physics
Date of Publication (online):2017/08/26
Year of first Publication:2012
Release Date:2017/08/26
Publishing Institution:Bauhaus-Universität Weimar
Institutes:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
GND Keyword:Angewandte Mathematik; Strukturmechanik
Dewey Decimal Classification:600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften
500 Naturwissenschaften und Mathematik / 510 Mathematik / 519 Wahrscheinlichkeiten, angewandte Mathematik
BKL-Classification:31 Mathematik / 31.80 Angewandte Mathematik
50 Technik allgemein / 50.31 Technische Mechanik
Licence (German):License Logo Copyright All Rights Reserved - only metadata