Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

In this paper, we investigate the thermostructural properties of a type of silicon-based nanomaterials, which we refer to as SiC@Si nanocomposites, formed by SiC crystalline nanoparticles (with the cubic phase), embedded within an amorphous Si matrix. We have followed an in silico approach to characterize the mechanical and thermal behaviour of these materials, by calculating the elastic constants, uniaxial stress-strain curves, coefficients of thermal expansion, and specific heats, at different temperatures, using interatomic potential calculations. The results obtained from our simulations suggest that this type of material presents enhanced thermal resistance features, making it suitable to be used in devices subjected to big temperature changes, such as heat sinks in micro and nanoelectronics, solar energy harvesters at high temperatures, power electronics, or in other applications in which good thermomechanical properties are required.