Abstract:In this work, we studied the energetics of diffusion-related quantities of transition-metal impurities in TiN, a prototype ceramic protective coating. We use ab-initio calculations to construct a database of impurity formation energies, vacancy-impurity binding energies, migration, and activation energies of 3d and selected 4d and 5d elements for the vacancy-mediated diffusion process. The obtained trends suggest that the trends in migration and activation energies are not fully anti-correlated with the size o… Show more
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