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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.
The lattice dynamics properties are investigated for twisting bilayer graphene. There are big jumps for the inter-layer potential at twisting angle θ=0° and 60°, implying the stability of Bernal-stacking and the instability of AA-stacking structures, while a long platform in [8,55]° indicates the ease of twisting bilayer graphene in this wide angle range. Significant frequency shifts are observed for the z breathing mode around θ=0° and 60°, while the frequency is a constant in a wide range [8,55]°. Using the z breathing mode, a mechanical nanoresonator is proposed to operate on a robust resonant frequency in terahertz range.
We perform both classical molecular dynamics simulations and beam model calculations to investigate the Young's modulus of kinked silicon nanowires (KSiNWs). The Young's modulus is found to be highly sensitive to the arm length of the kink and is essentially inversely proportional to the arm length. The mechanism underlying the size dependence is found to be the interplay between the kink angle potential and the arm length potential, where we obtain an analytic relationship between the Young's modulus and the arm length of the KSiNW. Our results provide insight into the application of this novel building block in nanomechanical devices.