Abstract
Several technological applications of silicon carbide are concerned with the introduction of palladium impurities. Be it intentional or not, this may lead to the formation of silicides. Not only this process is not well understood, but the basic properties of palladium impurities in silicon carbide, such as solubility or diffusion mechanisms, are far from being known. Here the stability and kinetics of isolated Pd impurities in cubic silicon carbide are studied by first principles calculations in the framework of density functional theory. The preferential insertion sites, as well as the main migration mechanisms, are analyzed and presented here, together with the results for solution and migration energies. The early stages of nucleation are discussed based on the properties of isolated impurities and the smallest clusters.
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