Effect of Stone-Thrower-Wales defect on structural stability of graphene at zero and finite temperatures

JA Baimova and L Bo and SV Dmitriev and K Zhou and AA Nazarov, EPL, 103, 46001 (2013).

DOI: 10.1209/0295-5075/103/46001

Classical molecular dynamics with the AIREBO potential is used to investigate the effect of two types of the Stone-Thrower-Wales (STW) defects in an infinite graphene sheet on structural stability of graphene. The borders of the structural stability of graphene in the two-dimensional space of the strain components (epsilon(xx), epsilon(yy)) are found for the two types of defects at 0K. It is shown that the STW defects practically do not affect critical strain of graphene when tension is applied along the zigzag direction, while for tension along the armchair direction the defects reduce the graphene strength noticeably. The effect of temperature on the time until fracture for the defected graphene is studied for different values of strains. Copyright (C) EPLA, 2013

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