Coupling atomistic structures with nodes having translational and rotational degrees of freedom

F. Niederhöfer, J. Wackerfuß

The coupling of atomistic and continuum models within the same numerical simulation is essential to study the mechanical behavior of complex materials and structures. On one hand atomistic models are able to deal with material defects like cracks and dislocations on atomistic level and on the other hand continuum models enable users to simulate real engineering structures because of their reduced number of degrees of freedom (dof). Rotational dofs are often used in the context of continuum finite elements. The aim of this project is to develop an adequate method, which is able to combine the translational dofs of the atomistic model with the translational and rotational dofs of the continuum model. One major challenge in this context is to avoid spurious boundary effects (ghost forces) occurring at the interface of both models.

The coupling of atomistic and continuum models

Publication

Niederhöfer, F & Wackerfuß, J, 'Coupling atomistic and continuum models with nodes having translational and rotational degrees of freedom', Proc. in Applied Mathematics and Mechanics 15, 2015, p. 465–466