Adhesion of Copper and Alumina from First Principles

Hydroxylated α-Al2O3 (0001) surfaces and metal/α-Al2O3 (0001) interfaces

“…1 Å Al, which was estimated to be about half a monolayer, has removed the surface OH with a coverage of $0.5 ML. This result is consistent with the calculation from Wang et al, who reported that one Al monolayer would be sufficient to dissociate all O-H bonds on the fully hydrated surface [51,52]. This process will transfer an OH terminated surface into an Al terminated surface.…”

“…However, Wang et al [51,52] and Lodziana and Nørskov [43] presented a quite different conclusion on the basis of a weak interaction between Cu and surface OH. These authors conclude that the interfacial OH is stable in the presence of 2 ML Cu, and 1/3 ML H is still present at Cu/sapphire interfaces in the case of thick Cu overlayers [51,52]. We applied XPS to directly monitor the evolution of surface OH as a function of Cu thickness.…”

Survey on wetting of SiC by molten metals

“…An efficient way to study these interactions and to quantify their effects in terms of adhesion energy is offered by modeling, through molecular dynamics approaches or by applying the Density Functional Theory (DFT) [89][90][91][92][104][105][106][107]. Up to now, most efforts have been made to model metal/oxides interfaces, but a few calculations exist on metal/SiC systems, arriving at a correct estimation of the metal-ceramic bonding mechanisms [108].…”

Interaction of nanostructured metal overlayers with oxide surfaces

“…The strong interaction may originate from an exothermic reaction of surf-OH + Cu (gas) → 1 2 H 2 + surf-O-Cu [462,491]. However, Wang et al [492,493] and Lodziana et al [481] presented a quite different conclusion, suggesting weak interaction between Cu and the surface OH. The interfacial OH can be stable even in the presence of two ML Cu [492,493].…”