Molecular dynamics simulation on the formation and development of interlayer dislocations in bilayer graphene

摘要

Molecular dynamics simulations are used to study the formation and development of interlayer dislocations in bilayer graphene (BLG) subjected to uniaxial tension. Two different BLGs are employed for the simulation: armchair (AC-BLG) and zigzag (ZZ-BLG). The atomic-level strains are calculated and the parameter 'dislocation intensity' is introduced to identify the dislocations. The interlayer dislocation is found to start at the edge and propagate to the center. For AC-BLG, the dislocations arise successively with the increase of applied strain, and all dislocations have the same width. For ZZ-BLG, the first dislocation arises alone. After that, two dislocations with different widths appear together every time. The simulated dislocation widths are in good agreement with existing experimental results. Across every dislocation, there is a transition from AB stacking to AC stacking, or vice versa. When temperature is taken into account, the dislocation boundaries become indistinct and the formation of dislocations is postponed due to the existence of dispersive small slippages. Due to the disturbance of temperature, dislocations present reciprocating movement. These findings contribute to the understanding of interlayer dislocations in two-dimensional materials, and will enable the exploration of many more strain related fundamental science problems and application challenges.