Zhang, Qing and Çağin, Tahir and van Duin, Adri and Goddard, William A., III and Qi, Yue and Hector, Louis G., Jr. (2004) Adhesion and nonwetting-wetting transition in the Al/alpha-Al2O3 interface. Physical Review B, 69 (4). Art. No. 045423. ISSN 0163-1829 http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb04
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Using a reactive force field (ReaxFF), we investigated the structural, energetic, and adhesion properties, of both solid and liquid Al/alpha-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 alpha-Al2O3(0001). Our results revealed that the evaporation of Al atoms and diffusion of O atoms in alpha-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.
|Additional Information:||©2004 The American Physical Society (Received 12 August 2003; published 30 January 2004) This research is funded by General Motors. The facilities of MSC is also supported by funding from NSF, NIH, DoE, DoD, Beckman Institute and by grants from the industrial partners Avery-Dennison, Asahi Chemical, Chevron, Dow, Epson-Seiko, 3M.|
|Subject Keywords:||adhesion; wetting; aluminium; aluminium compounds; interface structure; interface states; ab initio calculations; lattice constants; elastic constants; surface energy; evaporation; diffusion|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Archive Administrator|
|Deposited On:||28 Apr 2006|
|Last Modified:||26 Dec 2012 08:51|
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