Abstract
Shock response of a basic defect type in graphene, the Stone–Wales defect (SWD), is investigated with molecular dynamics simulations. Shock compression is applied to embedded SWDs along the armchair and zigzag directions. Upon shock loading, C–C bonds tend to rotate to an orientation perpendicular to the shock direction. SWD’s shock response shows pronounced anisotropy because of the structural anisotropies in both graphene and SWD with respect to the loading direction, and overall SWD shows stronger resistance to deformation for the armchair-direction loading. For the zigzag-direction loading, slip nucleates in SWD via formation of two pentagons by compressing two meta- or other-position atoms together during a rotation of central C–C bond and grows by means of alternating formation of two pentagons and a twisted hexagon. For the armchair-direction loading, healing, generation, and pentagon–heptagon pair separation of SWD occur via a 90° rotation of C–C bond, whereas at high shock strengths, slip may nucleate via shuffle dislocations by collapsing two para-position atoms.
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