Large-Scale Experimental and Theoretical Study of Graphene Grain Boundary Structures

  title={Large-Scale Experimental and Theoretical Study of Graphene Grain Boundary Structures},
  author={Colin Ophus and Ashivni Shekhawat and Haider Imad Rasool and Alex Zettl},
  journal={arXiv: Materials Science},
We have characterized the structure of 176 different single-layer graphene grain boundaries using $>$1000 experimental HRTEM images using a semi-automated structure processing routine. We introduce a new algorithm for generating grain boundary structures for a class of hexagonal 2D materials and use this algorithm and molecular dynamics to simulate the structure of $>$79000 graphene grain boundaries covering 4122 unique orientations distributed over the entire parameter space. The dislocation… 
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