Phononic dispersion of graphene using atomistic-continuum model and spectrally formulated finite element method

Grapahene is a two dimensional allotrope of carbon. Since the onset of current century, particularly, upon successful exfoliation of single layer graphene, it has received significant research attention because of some of the extreme mechanical, thermal, electromagnetic and optical properties it exhibits. As various applications of graphene have been envisioned and their realizations attempted, dynamic characteristics of graphene also became an extremely important field of study. Based on solid state physics and first principle analysis, dispersion relationship of graphene has been computed using various methods. Some of these methods rely on various inter atomic potentials and force-fields. An approximate technique of mechanical characterization involves atomistic-continuum modeling of carbon carbon bonds in graphene and its rolled 1D form carbon nanotube. In this technique, the carbon-carbon bonds are modeled as 1D frame elements. The equivalence of energies in various modes of the actual structure and the equivalent mechanical system has led to specification of various model parameters. Here, based on atomistic continuum method, we attempt to compute the dispersion relationship accounting for the bonded interactions and the next nearest non-bonded interactions. For that purpose we use frequency domain spectral finite element method with pointed inertial components. It has been shown that it is possible to obtain the dispersion relationship close to the one computed using ab-initio method.