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

• Main Authors: Jiang, Jin-Wu, Zhao, Junhua, Zhou, Kun, Rabczuk, Timon
• 其他作者: School of Mechanical and Aerospace Engineering
• 格式: Article
• 語言: English
• 出版: 2013
• 在線閱讀: https://hdl.handle.net/10356/95477; http://hdl.handle.net/10220/9280
• 機構: Nanyang Technological University

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) th...