Young's modulus Estimation of fullerene nano-structure by using molecular mechanics and finite element method

In this paper, a three-dimensional finite element model is proposed for estimating Young’s modulus of fullerene nanostructures. The model is based on the assumption that the fullerenes, when subjected to loading, behave like space-frame structures. The bonds between carbon atoms are considered as connecting load-carrying members like beams under axial, bending and torsion loadings, while the carbon atoms as joints of the members. To create the finite element models, nodes are placed at the locations of carbon atoms and the bonds between them are modeled using three-dimensional elastic beam elements. The elastic modulus of beam elements is determined by using a linkage between molecular mechanics and continuum mechanics. In order to evaluate the Young’s modulus, the spherical shell theory is also utilized. Compression loading on the fullerene is considered and the load – displacement variation is obtained. The effect of diameter on the elastic modulus of fullerenes nanostructures has been studied and it is observed that by increasing the radius of fullerenes, their elastic modulus decreases. After studying the properties of perfect fullerenes, the Young’s modulus of different defective fullerenes is also determined.