Challenges in atomistic to continuum modeling and computing
Multiphysics model coupling has captured the excitement of the materials science research community for its potential to make possible the numerical simulation of heretofore computationally inaccessible multiscale problems. For example, materials problems often require the accuracy of atomistic modeling only in small regions, such as the neighborhood of a crack tip, but these localized defects typically interact through long ranged elastic fields with a much larger region that cannot be computed atomistically. Many methods have been proposed to compute solutions to these multiscale problems by coupling atomistic models near a localized defect with continuum models where the deformation is nearly uniform. Multiscale numerical analysis and corresponding computational experiments to assess the accuracy of these multiphysics methods are crucial to both the verification of existing methods and the development of more efficient and reliable methods.