Surface tension of aluminum-oxygen system: A molecular dynamics study. (December 2021)

• Record Type: Journal Article
• Authors: Yousefi, Ensieh; Sun, Youqing; Kunwar, Anil; Guo, Muxing; Moelans, Nele; Seveno, David
• Is Part Of: Acta materialia. Volume 221(2021)
• Publication Date: 2021-12
• Subjects: Surface tension -- Aluminum -- Oxygen -- Molecular dynamics; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Mechanical properties -- Periodicals; Metallurgy -- Periodicals; Chemistry, Inorganic -- Periodicals; 620.112
• DOI: 10.1016/j.actamat.2021.117430
• Languages: English
• ISSNs: 1359-6454

Abstract

Abstract: Despite the fact that aluminum is one of the most commonly-used elements, experimental results on the value of its surface tension are largely scattered due to the high sensitivity of aluminum to the atmospheric conditions, leading to huge experimental challenges. In this study, the surface tension of pure Al and Al-O systems was studied thoroughly using Molecular Dynamics (MD) simulations. A force field that includes embedded atoms method and charge transfer ionic potential was applied to account for interatomic interactions. To complement and validate the numerical approach, the surface tension of pure aluminum at two different temperatures was also measured. A good agreement was obtained between the measured and predicted surface tension. Simulations were then performed at different temperatures (1000–2200 K) with different initial oxygen contents to elucidate the effects of well-controlled atmospheric conditions on surface tension. Our results also show that the surface tension of aluminum is sensitive to the amount of oxygen content at the surface, which depends on the total oxygen content and the temperature. At various temperatures, different amounts of oxygen atoms are needed to saturate the aluminum surface ( X O Sat . ) . A relationship between X O Sat . and temperature was derived. We believe that this study can shed light on the underlying mechanisms controlling surface tension of aluminum and could offer routes to better engineer the surface properties of this liquid metal. Graphical abstract: Image, graphical abstract