@article{JiangZhaoZhouetal.,
  author    = {Jiang, Jin-Wu and Zhao, Jun-Hua and Zhou, K. and Rabczuk, Timon},
  title     = {Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation},
  series = {Journal of Applied Physics},
  journal   = {Journal of Applied Physics},
  doi       = {10.1063/1.4729489},
  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.},
  subject      = {Angewandte Mathematik},
  language  = {en}
}