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Molecular Dynamics Study on Mechanical Properties and Interfacial Morphology of an Aluminum Matrix Nanocomposite Reinforced by -Silicon Carbide Nanoparticles

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Mechanical properties and interfacial structure of an aluminum (Al) matrix nanocomposite reinforced by nanometer-sized -SiC particles are studied through molecular dynamics (MD) simulations. The modified embedded atom method (MEAM) is used to describe the atomic interactions, and the simulated annealing technique is employed to locate the global minimum of the total system energy. Tension tests at constant strain rates are simulated using both displacement and periodic boundary conditions. The stress–strain curves of the Al/SiC nanocomposite are obtained from the simulated tension tests using the average virial stress and true strain, from which the effective elastic modulus and yield stress are determined. The numerical results indicate that the MD model employing the periodic boundary conditions can better describe the macroscopic properties of the nanocomposite. For comparison, a finite element (FE) analysis is performed by considering that the nanocomposite consists of only two phases (i.e., Al matrix and -SiC particle, with the interfacial zone neglected). The MD simulation results reveal that both the effective elastic modulus and yield stress are much higher than those predicted by the two-phase FE model which ignores the interphase near the SiC particle surface. Also, the MD model predicts that the yield stress of the nanocomposite with 1.0 vol% -SiC nanoparticles is significantly higher than that of aluminum alloy A356. In addition, the MD simulations show that the Al atoms tend to aggregate around the SiC particle surface to form an interfacial layer. These findings agree with what was reported in existing atomistic and experimental studies.
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Document Type: Research Article

Publication date: 2009-01-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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