Ab-Initio Modeling of Adhesive Behaviors at Material Interfaces

Abstract

Abstract In this chapter, density functional theory (DFT) is employed to identify the essentials of adhesive formation at the Al/Ceramic interfaces. Analyses of electronic structure in the DFT used for atomic bond evolution at interfaces, indicate that, adhesion energy mostly dominated by surface energy, may lead to formation of adhesives, which bind two type bulk-materials strongly together, especially for those polar systems involving cubic oxides, carbides and nitrides. In addition, ab-initio molecular dynamics (AIMD) based upon the DFT is adopted, for example, in the simulation of chemical reaction between two contacting reactive slabs: pure aluminum and iron-oxide. This may provide an insight into the dynamical formation of an adhesive (amorphous Al2 O3 -texture) occurring between two nascent material surfaces if lubricants are not present or are insufficient. Such a texture may bond onto a hard-roller surface as a protective thin film to resist the elevated temperature. Keywords: