Stoichiometry and Adhesion of Al/WC
نویسندگان
چکیده
We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both Wand C-terminations of the carbide. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.
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