Abstract
The mechanical behavior of SiC/Al nanocomposites reinforced with inorganic fullerene IF-WS2 nanoparticles has been studied under static loading conditions. Density functional theory calculations, in conjunction with the finite strain method, have been undertaken to provide a complete set of elastic constants for defining the transversely isotropic behavior of a layered structure of WS2 bulk. The values of the elastic stiffness coefficients predicted by density functional theory are summarized in Voigt notation as C-11 = 236 GPa, C-12 = 53 GPa, C-13 = 92 GPa, C-33 = 42 GPa, and C-44 = 12 GPa. These results are used within the finite element method to yield a computationally efficient model that links static properties of inorganic fullerenes at the atomistic level with the aggregate behavior of the entire nanocomposite described as a continuous medium. The latter involves a finite element model of a unit cell of the nanocomposite, represented as an intersecting simple cubic structure. The resulting elastic properties, which have cubic symmetry, are then used in conjunction with the Voigt-Reuss-Hill model to obtain properties of the isotropic aggregate. The resulting computed Young's modulus, Poisson's ratio, and shear modulus of the SiC/Al nanocomposite reinforced with WS2 nanoparticles are in a good agreement with analytical predictions.