title: Transformation between divacancy defects induced by an energy pulse in graphene.
abstract: The mutual transformations among the four typical divacancy defects induced by a high-energy pulse were studied via molecular dynamics simulation. Our study revealed all six possible mutual transformations and found that defects transformed by absorbing energy to overcome the energy barrier with bonding, debonding, and bond rotations. The reversibility of defect transformations was also investigated by potential energy analysis. The energy difference was found to greatly influence the transformation reversibility. The direct transformation path was irreversible if the energy difference was too large. We also studied the correlation between the transformation probability and the input energy. It was found that the transformation probability had a local maxima at an optimal input energy. The introduction of defects and their structural evolutions are important for tailoring the exceptional properties and thereby performances of graphene-based devices, such as nanoporous membranes for the filtration and desalination of water.
authors.affiliation: CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei, Anhui 230027, People's Republic of China.
authors.forename: Jun
authors.initials: J
authors.lastname: Xia
authors.forename: XiaoYi
authors.initials: X
authors.lastname: Liu
authors.forename: Wei
authors.initials: W
authors.lastname: Zhou
authors.forename: FengChao
authors.initials: F
authors.lastname: Wang
authors.forename: HengAn
authors.initials: H
authors.lastname: Wu