科研之友
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摘要
Silicene, a silicon-based homologue of graphene, arouses great interest in nano-electronic devices due to its outstanding electronic properties. However, its promising electronic applications are greatly hindered by lack of understanding in the mechanical strength of silicene. Therefore, in order to design mechanically reliable devices with silicene, it is necessary to thoroughly explore the mechanical properties of silicene. Due to current fabrication methods, graphene is commonly produced in a polycrystalline form; the same may hold for silicene. Here we perform molecular dynamics simulations to investigate the mechanical properties of polycrystalline silicene. First, an annealing process is employed to construct a more realistic modeling structure of polycrystalline silicene. Results indicate that a more stable structure is formed due to the breaking and reformation of bonds between atoms on the grain boundaries. Moreover, as the grain size decreases, the efficiency of the annealing process, which is quantified by the energy change, increases. Subsequently, biaxial tensile tests are performed on the annealed samples in order to explore the relation between grain size and mechanical properties, namely in-plane stiffness, fracture strength and fracture strain etc. Results indicate that as the grain size decreases, the fracture strain increases while the fracture strength shows an inverse trend. The decreasing fracture strength may be partly attributed to the weakening effect from the increasing area density of defects which acts as the reservoir of stress-concentrated sites on the grain boundary. The observed crack localization and propagation and fracture strength are well-explained by a defect-pileup model.
- 出版日期2016-9
- 单位北京理工大学
