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Molecular Dynamics Investigation of β-SiC Behavior Under Three-Axial Tensile Loading

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Molecular dynamics (MD) simulations were used to study the mechanical behaviour of β-SiC at nano-scale under tensile loading. Effects of loading rate and tensile temperature on the mechanical properties and failure were studied. Modified embedded-atom method (MEAM) potential and Berendsen thermostat were utilized for modelling. Periodic boundary conditions were employed and the behaviour of material was analyzed under three-axial loading condition at which the stress–strain relation was acceptably size independent. It is shown that with increasing the loading rate from 5 m/s to 70 m/s, the failure strain increases without a remarkable change in the stress–strain relationship. The MD simulation plots at different temperatures reveal that β-SiC exhibits highly brittle behaviour at low and moderate temperatures (<1000 K) and more ductile behaviour with considerable structural transformations at the higher temperatures. According to the Hooke's law, the modulus of elasticity and poisson's ratio for β-SiC at different temperatures are reported. Extrapolating of the acquired data to low loading rates, i.e., between 5 to 70 m/s to predict the behaviour of the material in more practical condition, revealed a convincing agreement with reported theoretical and experimental results.
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Keywords: BETA-SIC; LOADING RATE; MOLECULAR DYNAMICS; TEMPERATURE; THREE-AXIAL TENSILE LOADING

Document Type: Research Article

Publication date: November 1, 2011

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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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