TY - JOUR
A1 - Jiang, Jin-Wu
A1 - Zhao, Jun-Hua
A1 - Zhou, K.
A1 - Rabczuk, Timon
T1 - Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
JF - Journal of Applied Physics
N2 - 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.
KW - Angewandte Mathematik
KW - Strukturmechanik
Y1 - 2012
U6 - http://dx.doi.org/10.1063/1.4729489
ER -