Abstract
An analytical model based on the force-dipole approximation for an elastic 2D continuum is examined for a description of long-range in-plane elastic displacement fields of point defects in graphene. Through atomistic numerical calculations with a particular interatomic potential (PPBE-G) the model is adjusted to a particular point defect (double vacancy). Both atomistic and continuum calculations are carried out with periodic boundary conditions. The displacement field of a single divacancy in an infinite graphene sheet is then obtained and is shown to be highly anisotropic. It is established that the elasticity theory approximates the atomistic simulations with the accuracy better than 0.3% at more than 10 interatomic distances from the defect. • The divacancy displacement field can be described by the continuum elasticity theory. • A simulation box of a few thousand atoms ensures a numerically stable result. • The divacancy displacement field in graphene is highly anisotropic.
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