In this work, the molecular dynamics method is implemented to study the temperature and edge effects on the atomic crack's growth in graphene nanosheet. Graphene nanosheets with armchair and zig-zag edges are simulated to this mechanical procedure. In our calculations, the atomic interactions of simulated carbon atoms are based on Tersoff potential. Simulation results show that nanosheets' edge is an important parameter in crack growth. Physically, graphene with armchair edge shows more resistance against atomic cracking in atomic simulations. In this structure, the final length of crack is 23.60 Å which is smaller than the zig-zag one at 300 K. Furthermore, the effects of temperature on the atomic crack of graphene nanosheets are studied. Our results show that by increasing the temperature from 300 K to 350 K, the atomic movements of carbon atoms increase; so, we concluded that the atomic stability of graphene nanosheets decreases by temperature increasing. Numerically, by 50 K temperature increasing in armchair/zig-zag graphene nanosheet, the crack length in this structure reaches to 28.32 Å/30.34 Å from 23.60 Å/28.91 Å value.

在这项工作中，采用分子动力学方法来研究温度和边缘对石墨烯纳米片中原子裂纹生长的影响。具有该扶手椅和之字形边缘的石墨烯纳米片被模拟为该机械过程。在我们的计算中，模拟碳原子的原子相互作用基于Tersoff势。仿真结果表明，纳米片的边缘是裂纹扩展的重要参数。从物理上讲，具有扶手椅边缘的石墨烯在原子模拟中显示出更大的抗原子开裂性。在这种结构中，裂纹的最终长度为23.60Å，比300 K时的之字形要小。此外，研究了温度对石墨烯纳米片原子裂纹的影响。我们的结果表明，通过将温度从300 K提高到350 K，碳原子的原子运动增加；因此，我们得出结论，石墨烯纳米片的原子稳定性会随着温度的升高而降低。在数值上，通过扶手椅/曲折形石墨烯纳米片中50 K温度的升高，该结构的裂纹长度从23.60Å/ 28.91Å值达到28.32Å/ 30.34Å。