School of Engineering, Brown University, Providence, RI 02906, USA.
Science. 2010 Nov 12;330(6006):946-8. doi: 10.1126/science.1196893.
Graphene in its pristine form is one of the strongest materials tested, but defects influence its strength. Using atomistic calculations, we find that, counter to standard reasoning, graphene sheets with large-angle tilt boundaries that have a high density of defects are as strong as the pristine material and, unexpectedly, are much stronger than those with low-angle boundaries having fewer defects. We show that this trend is not explained by continuum fracture models but can be understood by considering the critical bonds in the strained seven-membered carbon rings that lead to failure; the large-angle boundaries are stronger because they are able to better accommodate these strained rings. Our results provide guidelines for designing growth methods to obtain sheets with strengths close to that of pristine graphene.
在原始状态下,石墨烯是经过测试的最强材料之一,但缺陷会影响其强度。通过原子计算,我们发现,与标准推理相反,具有大角度倾斜边界和高密度缺陷的石墨烯片与原始材料一样强,而且出人意料的是,它们比具有小角度边界和较少缺陷的材料强得多。我们表明,这种趋势不能用连续体断裂模型来解释,而是可以通过考虑导致失效的应变七元环中的关键键来理解;大角度边界更强,因为它们能够更好地适应这些应变环。我们的结果为设计生长方法提供了指导,以获得接近原始石墨烯强度的薄片。