First-Principles Study of Metal -Ceramic Interfaces

128 p.Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2001.Although we find significant differences in both the interfacial bonding and the inherent electronic structures of the bulk ceramics, our calculations reveal a trend in Wad with respect to the summed surface energies of the interfaced materials (sigmaAl + sigmaceramic). Specifically, we find that surfaces having larger sigma's adhere at interfaces more strongly than those with small sigma's. We argue that this behavior is consistent with the intuitive notion of the surface energy being a measure of surface reactivity, and hence it could be used as a guide in the design of interfacial properties.U of I OnlyRestricted to the U of I community idenfinitely during batch ingest of legacy ETD