Analysis of boundary conditions for crystal defect atomistic simulations (Q338109)

The authors restrict their study to static equilibria under classical interatomic interaction with finite range interaction. Single-species Bravais lattices can be considered as reference atomistic structures. The single defects are embedded in an infinite homogeneous crystalline environment. The unknown displacement of the crystal is decomposed into the predictor and the corrector. The condition for it to be an equilibrium configuration assumes finding the set of local minimisers of the energy difference between the total displacement and the predictor over some discrete Sobolev space. Then the authors derive decay estimates that lead to various approximation results. For both point defects and dislocations the authors present the atomistic model, study the regularity, discuss clamped and periodic boundary conditions, boundary conditions from lattice linear and continuum nonlinear elasticity and show numerical results. They consider a class of multiscale simulation schemes, atomistic-to-continuum coupling methods. So the main analytical results are the formulation of equilibration of crystal defects as a variational problem in a discrete energy space and a qualitatively sharp regularity theory for minimisers. As far as regularity is concerned, the authors study the first-order residual for point defects, analyse the lattice Green's function, establish pointwise decay estimates and apply a boot-strapping technique to obtain an optimal bound.