Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study
KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 149, 170-181 (2018).
In this paper, by using molecular dynamics simulation, the mechanical properties of butt-joined hybrid graphene-boron nitride (BN) sheets in the presence of various defects have been investigated. For this purpose, two types of defects including circular and square holes have been created in the examined specimens. The effects of increasing the hole diameter, hole length (circular and square), number of holes and also the effect of different locations of such defects in hybrid graphene-boron nitride sheets on their mechanical properties have been analyzed and discussed. The findings indicate that the presence of holes in the considered structures reduces their mechanical properties including the failure strength and strain and Young's modulus; but the effect of such defects on Young's modulus is much less than that on the other two mechanical parameters. Also, it has been demonstrated that the circular holes have a less severe effect on mechanical properties than the square holes. For example, by making circular holes of 10 angstrom diameter in a hybrid graphene-boron nitride sheet in the left graphene region (GFL), its failure strength is reduced 20% relative to that of a defect-free structure; while the Young's modulus diminishes by 10% under the same conditions. Different cases of these defects in the structure of hybrid graphene-boron nitride nanosheets and their effects on mechanical properties have been explored for the purpose of using them in nanotransistors and nanodiodes. As a key result, it was observed that the hybrid sheets behave as a more ductile material when the density of the defects increases.
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