郝鹏^*， 高原文

（  兰州大学土木工程与力学学院；  ）

摘要： 本文基于量子力学理论，应用Quantum-MD方法研究了有限尺度的Zigzag型和Armchair型石墨烯条带在轴向拉伸载荷作用下的变形及破坏问题。结果表明此两种类型的石墨烯条带的破坏位置均出现在靠近边缘的原子层上，并通过数值求解了其临界破坏荷载，得到Zigzag型石墨烯比Armchair型具有更高的临界破坏荷载。
关键词： 石墨烯；杨氏模量；量子力学；分子动力学

Peng Hao^*， Yuan-Wen Gao

（  School of Civil Engineering and Mechanics, Lanzhou University；  ）

Abstract： In this study, quantum-MD method founded on quantum mechanics theory is applied to study the process of the deformation and the fracture of zigzag and armchair graphene strip under tensile loading. The numerical results indicate that the fracture of these two kinds of graphemes appears on the edge of graphene strip. The critical tensile loading of zigzag and armchair graphene with quantum MD is also obtained, respectively. The results demonstrate that the critical tensile loading of zigzag graphene is larger than that of armchair graphene。

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