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An atomistic-based foliation model for multilayer graphene materials and nanotubes

susanta's picture

The mechanical behavior of mono- and multi- layered graphene and carbon nanotube (CNT) systems has attracted great attention over the last decade because of their importance in nano-science and nanotechnology.

We have presented a new bulk atomistic-based continuum model for layered crystalline materials made out of two- dimensional crystalline sheets. Such systems are emerging as a new family of materials with tunable and exceptional properties (Novoselov K., 2011, Nobel lecture: Graphene: materials in the flatland. Rev. Mod. Phys. 83, 837-849), but here we particularize the model to multi-layer graphene systems, including multi- walled carbon nanotubes (MWCNTs).

We view the material as a foliation, partitioning of space into a continuous stack of leaves, thus loosing track of the location of the individual graphene layers. The constitutive model for the bulk is derived from the atomistic interactions by appropriate kinematic assumptions, adapted to the foliation structure and mechanics. The resulting theory is distinct from conventional anisotropic models, and can be readily discretized with finite elements. The discretization is not tied to the individual walls and allows us to coarse-grain the system in all directions. Furthermore, the evaluation of the non-bonded interactions becomes local. We test the accuracy of the foliation model against a previously proposed atomistic-based continuum model that explicitly describes each and every wall. We find that the new model is very efficient and accurate. Furthermore, it allows us to rationalize the rippling deformation modes characteristic of thick MWCNTs, highlighting the role of the van der Waals forces and the sliding between the walls. By exercising the model with very large systems of hollow MWCNTs and suspended multilayer graphene, containing up to one billion atoms, we find new complex post-buckling deformation patterns.

This paper is published in the Journal of the Mechanics and Physics of Solids. "An atomistic-based foliation model for multilayer graphene materials and nanotubes". Susanta Ghosh and Marino Arroyo. PREPRINT ATTACHED

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Dibakar Datta's picture

 Congratulation on wonderful work !

Regards,
Dibakar Datta
PhD Candidate ; Major : Solid Mechanics
Shenoy Research Group
BROWN UNIVERSITY
Providence 02912 , USA

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