Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study

Abstract

Silicene has become a topic of interest nowadays due to its potential application in various electro-mechanical nanodevices. In our previous work on silicene, fracture stresses of single crystal and polycrystalline silicene have been investigated. Existence of defects in the form of cracks reduces the fracture strength of silicene nanosheets to a great extent. In this study, an engineering way has been proposed for improving the fracture stress of silicene nanosheets with a pre-existing crack by incorporating auxiliary cracks symmetrically in a direction perpendicular to the main crack. We call this mechanism the “Failure shielding mechanism”. An extensive molecular dynamics simulation based analysis has been performed to capture the atomic level auxiliary crack-main crack interactions. It is found that the main crack tip stress distribution is significantly changed with the presence of auxiliary cracks for loading along both armchair and zigzag directions. The effects of temperature and the crack propagation speed of silicene have also been studied. Interestingly, in the case of loading along the zigzag direction, SW defect formation is observed at the tip of main crack. This leads to a reduction of the tip stress resulting in a more prominent failure shielding in case of zigzag loading than in armchair loading. Moreover, the position and length of the cracks as well as the loading directions have significant impacts on the tip stress distribution. Finally, this study opens the possibilities of strain engineering for silicene by proposing an engineering way to tailor the fracture strength of silicene.