Studies on nanocomposites have proven them to be a promising option for various applications based on their excellent thermal and mechanical properties, especially at high temperatures. Such materials consist of heterogeneities in the form of interfaces, grain boundaries, triple junctions, and second phase dispersion. It is, therefore, important to understand the effect of heat transfer across a nanocomposite interface on its thermal conduction behavior. Analyses need to take into account possible phase changes as a function of changes in temperature and thermal stress levels. In the present research, atomistic analyses of thermal conduction across a nanocomposite interface are performed using quantum simulations based on plane-wave basis sets combined with the density function theory (DFT). Analyses of the effect of straining on the nanocomposite property changes are performed to study it as a promising means to obtain nanocomposites with tailored properties.

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