Simulation of mechanical properties of Al-SiC nanocomposite using molecular dynamics method

In the present work, molecular dynamics simulation method was used for determining Young's modulus, Shear modulus and Poisson’s ratio of Al-SiC nanocomposites, with different volume fractions of the reinforcements. For simulation, the open source package, LAMMPS, was used. After putting Aluminum and Silicon Carbide atoms in their initial positions, interatomic potentials between them were defined. EAM potential was used for Aluminum atoms, Morse potential was used for Al-C and Al-Si, and for C-C, Si-C, and Si-Si Tersoff potential was used. According to the elastic bounding principal, and the comparison between the simulations results and Voigt, Ruess and Halpin-Tsai micromechanical models showed that the results were close to the upper bound Voigt model.