Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage

Using a bond order potential, molecular dynamics (MD) simulations have been performed to study the mechanical properties of single-walled carbon nanotubes (SWNTs) under tensile loading with and without hydrogen storage. (10,10) armchair and (17,0) zigzag carbon nanotubes have been studied. Up to the necking point of the armchair carbon nanotube, two deformation stages were identified. In the first stage, the elongation of the nanotube was primarily due to the altering of angles between two neighbor carbon bonds. Youngʹs Modulus observed in this stage was comparable with experiments. In the second stage, the lengths of carbon bonds are extended up to the point of fracture. The tensile strength in this stage was higher than that observed in the first stage. Similar results were also found for the zigzag carbon nanotube with a lower tensile strength. Hydrogen molecules stored in the nanotubes reduced the maximum tensile strength of the carbon nanotubes, especially for the armchair type. The effect may be attributed to the competitive formation between the hydrogen–carbon and the carbon–carbon bonds.