Challenges to marrying atomic and continuum modeling of materials

• Challenges in merging continuum and atomic simulations are addressed.
• Challenges include bonding and heat transfer across the atomic–continuum interface.
• Also included are establishing atom positions in a continuum and expanding applications.
• Electrical asperity contact in metals is used to illustrate a unique application.
• This area has led to new insights into important albeit a limited number of systems.

As the engineering and characterization of bulk materials has progressed down to the nanometer scale, atomic-level modeling has moved from the realm of chemistry and physics to become an important tool for mechanical and materials engineers. However, connecting even the largest atomic simulations currently carried out in three dimensions to full engineering scales is a major challenge. The purpose of this brief article is to comment on these challenges and on the future of approaches that marry atomic and continuum modeling with the goal of increasing the spatial domain accessible to molecular modeling of the mechanical properties of materials.