Abstract
We report a quantum-mechanical calculation of impurity effects on adhesion between two materials. Adhesive properties of the Mo(001)/${\mathrm{MoSi}}_{2}$(001) heterophase interface with and without monolayers of C, O, B, S, and Nb impurities are calculated using a first-principles local-density-functional approach. Adhesive energies, peak interfacial strengths, and bonding characteristics are found to be strongly dependent upon impurity-atom type. The interfacial spacings increase in proportion to impurity covalent radii. All of the impurities were found to decrease the Mo/${\mathrm{MoSi}}_{2}$ adhesive energy, with S lowering it by approximately a factor of 2. The substitutional impurities S and Nb decrease the peak interfacial strength, while the interstitial impurities C, O, and B increase it. Our results are discussed in terms of experimental results on impurity effects in adhesion and embrittlement in other metallic systems.
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