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Continuum - Molecular Modeling of Graphene Lattice

Kaveh Samadikhah (Institutionen för tillämpad mekanik, Material- och beräkningsmekanik) ; Ragnar Larsson (Institutionen för tillämpad mekanik, Material- och beräkningsmekanik) ; Kim Bolton ; F. Bazooyar
Proc. IV European Conference on Computational Mechanics (2010)
[Konferensbidrag, refereegranskat]

In the present contribution we address the modeling of graphene membranes - the thinnest membrane structure man ever has produced. Due to the covalent bond configuration of the Carbon, the nano-membranes are predicted to have promising electrical as well as mechanical properties; resonators, force/mass sensors and nanoswitches are some examples of the future graphene's applications. A hierarchy of modeling approaches are investigated in order to assess the proper scale bridging strategy with respect to graphene membrane structures. Accurate models, such as Ab-Initio (AI) and Density Function Theory (DFT), are exploited and compared to a first order homogenized, higher scale Molecular Dynamics (MD) approach for a set of planar unit lattices. The lower scale AI, DFT and MD-models are conveniently used to model the behavior of small to medium size lattices, whereas the extension to large scale lattices and membrane structures becomes overly computationally demanding.



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Denna post skapades 2011-01-14. Senast ändrad 2016-02-01.
CPL Pubid: 133651

 

Institutioner (Chalmers)

Institutionen för tillämpad mekanik, Material- och beräkningsmekanik (2005-2017)

Ämnesområden

Materialvetenskap
Nanovetenskap och nanoteknik
Fastkroppsmekanik

Chalmers infrastruktur