Abstract
In this paper, a novel approach to estimate cohesive laws for the mode I fracture of the graphene is presented by combining molecular dynamic simulations and an inverse algorithm based on field projection method and finite element method. The determination of crack-tip cohesive laws of the graphene based on continuum mechanics is a non-trivial inverse problem of finding unknown tractions and separations from atomic simulations. The displacements of molecular dynamic simulations in a region far away from the crack tip are transferred to finite element nodes by using moving least square approximation. Inverse analyses for extracting unknown cohesive tractions and separation behind the crack tip can be carried out by using conservation nature of the interaction J- and M-integrals with numerical auxiliary fields which are generated by systematically imposing uniform surface tractions element-by-element along the crack surfaces in finite element models. The preset method can be a very successful approach to extract crack-tip cohesive laws from molecular dynamic simulations as a scale bridging method.
| Translated title of the contribution | Evaluation of Crack-tip Cohesive Laws for the Mode I Fracture of the Graphene from Molecular Dynamics Simulations |
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| Original language | Korean |
| Pages (from-to) | 393-400 |
| Number of pages | 8 |
| Journal | 한국전산구조공학회논문집 |
| Volume | 26 |
| Issue number | 5 |
| State | Published - Oct 2013 |