Surface Tension of Aluminum Oxide: A Molecular Dynamics Study

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 in detail 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. Simulations were performed at different temperatures (1000-2200 K) with different initial oxygen contents. The simulations allowed us to elucidate the effects of well-controlled atmospheric conditions on surface tension. Our results 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 different temperatures, different amounts of oxygen atoms are needed to saturate the aluminum surface ( XSAT0 ). A relationship between XSAT0 and temperature was derived. Due to the scattered data in the literature, a new experiment was performed to measure the surface tension of pure aluminum at two different temperatures. Our MD simulations show a good agreement with these experimental results. 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.