Discrete-to-continuum limits of planar disclinations

Abstract

In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a nearest-neighbor-type energy for the atomic bonds with an additional term to penalize change in volume. We enforce the appearance of disclinations by means of a special boundary condition. Our main result is the discrete-to-continuum limit of this energy as the lattice size tends to zero. Our proof relies on energy relaxation methods. The main mathematical novelty of our proof is a density theorem for the special boundary condition. In addition to our limit theorem, we construct examples of planar disclinations as solutions to numerical minimization of the model and show that classical results for wedge disclinations are recovered by our analysis.