A multiscale model is developed to predict the equilibrium structure of twisted bilayer graphene (tBLG). Two distinct, modified Moiré structures are observed. The breathing mode, stable at large twist angle, has small amplitude (opposite sign) buckling of the two layers. The bending mode is characterized by large amplitude (same sign) buckling of the layers. The latter gives rise to a distorted Moiré pattern consisting of a twisted dislocation structure. The relaxation of the Moiré structure reduces the symmetry and increases the period of the tBLG. On the basis of these results, we derive a quantitative analytical model for the angle dependence of the tBLG energy.

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In this paper, we present a continuum model for the dynamics of low angle grain boundaries in two dimensions based on the motion of constituent dislocations of the grain boundaries. The continuum model consists of an equation for the motion of grain boundaries (i.e., motion of the constituent dislocations in the grain boundary normal direction) and equations for the dislocation structure evolution on the grain boundaries. This model is derived from the discrete dislocation dynamics model. The long-range elastic interaction between dislocations is included in the continuum model, which ensures that the dislocation structure on a grain boundary is consistent with the Frank's formula. These evolutions of the grain boundary and its dislocation structure are able to describe both normal motion and tangential translation of the grain boundary and grain rotation due to both coupling and sliding. Since the continuum model is based upon dislocation structure, it naturally accounts for the grain boundary shape change during the motion and rotation of the grain boundary by motion and reaction of the constituent dislocations. Using the derived continuum grain boundary dynamics model, simulations are performed for the dynamics of circular and non-circular two dimensional grain boundaries, and the results are validated by discrete dislocation dynamics simulations.