Molecular dynamics study of the mechanical properties of reinforced silicon structure with iron nanoparticles

Y Zhang and M Pirmoradian and D Toghraie and R Sabetvand, COMPUTATIONAL MATERIALS SCIENCE, 199, 110749 (2021).

DOI: 10.1016/j.commatsci.2021.110749

In this computational work, the mechanical behavior of silicon (Si) samples in the presence of iron (Fe) nanoparticles is investigated by using the Molecular Dynamics (MD) method. Technically, in our simulations, Si sample and Fe nanoparticles are represented by Embedded Atom Model (EAM) for atomic interaction parameter. The MD simulation results on atomic structure's mechanical behavior have been reported by calculating some physical parameters such as potential energy (per atom), temperature, Young's modulus, and ultimate strength. The results indicate the atomic stability of the Si-Fe structure just after 5 ns. By inserting the Fe nanoparticles into the pristine Si sample, Young's modulus of the structure reaches 155.18 GPa, and its ultimate strength increases to 40.30 GPa. On the other hand, as the cross-sectional area of the simulated nanostructure increases, the atomic interaction between the Si sample and the Fe nanoparticles decreases. Therefore, the values of Young's modulus and the ultimate strength of the structure are decreased. Generally, the results of this simulation show Fe nanoparticles' significant effect on the pristine Si sample's mechanical properties, which can be used for industrial applications.

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