Mechanical properties of MoS₂ nanotubes under tension: a molecular dynamics study

We investigate the tensile properties of MoS2 nanotubes by implementation a set molecular dynamics runs, using recently developed version Stillinger–Weber (SW) potential. The considered are H and T polytypes, with zigzag armchair chirality. found that only diameter greater or equal than 30 Å stable when modelled SW Zigzag have larger elastic modulus same polytype diameter, deform more easily nanotubes. also modulus, strength, point rupture depend on diameters less 60 Å. role defects mechanical response, finding that, while modules is not appreciably affected presence vacancies, value decrease significantly, in particular defect vacancy whole unit. affects nature rupture, fracture becoming brittle. Increasing temperature makes Young's strength decrease. response chiral investigated.