Adhesion and nonwetting-wetting transition in the Al/α−Al2O3 interface

Qing Zhang, Tahir Çağln, Adri Van Duin, William A. Goddard, Yue Qi, Louis G. Hector

Research output: Contribution to journalArticle

176 Scopus citations

Abstract

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.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number4
DOIs
StatePublished - Jan 30 2004

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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