采用Tersoff势对锯齿型(Zigzag)和扶手椅型(Armchair)单层石墨烯薄膜的单向拉伸力学性能进行了分子动力学模拟,得到薄膜应力-应变演化关系,初步研究了其拉伸破坏变形机制.模拟结果表明:驰豫后的二维石墨烯薄膜并非完美的平面结构,表面不完全平整,出现类似波纹状褶皱.模拟计算得到锯齿型和扶手椅型石墨烯薄膜的杨氏模量分别为1031.36GPa和1058.42GPa,与文献报道结果一致.石墨烯薄膜在拉伸载荷作用下,薄膜边缘六角元胞首先转变为五角元胞形成缺陷,随着应变增大缺陷增多,碳-碳键逐渐断裂,最终导致薄膜破坏.
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