Modeling of tensile testing on perfect and defective graphenylene nanotubes using molecular dynamics simulations

S Rouhi, MATERIALS RESEARCH EXPRESS, 4, 085012 (2017).

DOI: 10.1088/2053-1591/aa7db2

Molecular dynamics simulations are employed here to study the mechanical properties of graphenylene nanotubes (NTs). The effects of different geometrical parameters, such as NT length and diameter, on the behavior of graphenylene NTs under tensile testing are investigated. Moreover, the tensile test is simulated at several temperatures, to obtain the stress-strain curves of both armchair and zigzag graphenylene NTs. It is shown that graphenylene NTs with larger diameter possess larger elastic moduli. The elastic modulus of graphenylene NTs is about one half that of carbon NTs. However, the maximum tolerable stress and strain of the graphenylene NTs decreases with increasing NT diameter. Investigating the effect of vacancy defects on the elastic properties of the graphenylene NTs, it is shown that Young's modulus of armchair and zigzag graphenylene NTs decreases nonlinearly with increasing defect percentages.

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