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
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2013
• Online Access: https://hdl.handle.net/10356/95477; http://hdl.handle.net/10220/9280
• Institution: 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...