Using a reactive force field (ReaxFF), we investigated the structural, energetic, and adhesion properties, of both solid and liquid Al/α−Al2O3 interfaces. The ReaxFF was developed solely with ab initio calculations on various phases of Al and Al2O3 and Al-O-H clusters. Our computed lattice constants, elastic constants, surface energies, and calculated work of separation for the solid-solid interface agree well with earlier first-principles calculations and experiments. For the liquid-solid system, we also investigated the nonwetting-wetting transition of liquid Al on Al/α−Al2O3(0001). Our results revealed that the evaporation of Al atoms and diffusion of O atoms in Al/α−Al2O3 lead to the wetting of liquid Al on the oxide surface. The driving force for this process is a decrease in interfacial energy. The nonwetting-wetting transition was found to lie in the 1000-1100 K range, which is in good agreement with sessile drop experiments.
|Physical Review B - Condensed Matter and Materials Physics
|Published - Jan 30 2004
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics