Continuum Mechanical Surrogate Models of Atomistic Surface Manifolds

Atomistic methods are successfully used for nanoscale simulations. But, the high computational cost of atomistic methods restricts their capablity to model large systems with micrometer size. In current research, new continuum material models should be developed and are used as surrogate model for the surface atomistic systems. These models are calibrated by using molecular dynamics and quantum results and validated by available numerical and experimental results. This constitutive laws will be implemented in a finite element package and will be used to simulate large scale problems.​