A computational study by Rassin Grantab and Vivek Shenoy at Brown University and Rodney Ruoff at the University of Texas at Austin reveals that graphene sheets with highly misaligned boundaries are actually stronger than slightly misaligned ones. As the image shows, misaligned grain boundaries consist of repeating pairs of 5- and 7-member rings separated by hexagonal rings. In simulations of the stress-strain curves as a function of the misalignment, the researchers found that, surprisingly, tensile strength increases with increasing misalignment angle
Science - Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene
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.
In one simulation, a graphene sheet with a boundary angle of 28.7° and strained by 15% resisted stress up to 95 GPa; conceivably, it might be more efficient for researchers to engineer controlled defects into a graphene sheet rather than trying to make a perfect one.
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