Wetting characteristics of Zn on Fe surfaces and its influencing factors: Molecular dynamics simulation

• Published in: Surfaces and interfaces 2023-06, Vol.38, p.102815, Article 102815
• Main Authors: Zhang, Shaoshuang, Sun, Lican, Song, Renbo, Cai, Changhong
• Format: Article
• Language: English
• Subjects: Al content; Fe matrix; Molecular dynamics; Wetting; Zinc droplet
• ISSN: 2468-0230; 2468-0230
• DOI: 10.1016/j.surfin.2023.102815

The wetting process of Fe-Zn solid-liquid system was simulated by molecular dynamics. The wetting behavior of Zn droplets on the Fe and the factors influencing the wettability were described in detail. The wetting angle first decreases uniformly during the wetting process and then remains stable. The wetting Angle is 35° Precursor membranes are formed during wetting. After the stabilization of the Zn droplet, the precursor membrane will still widen slowly. The atomic arrangement of the precursor membrane is influenced by the Fe matrix. The Al content is an important factor affecting the wetting. Within 0–40 at%, the wetting angle varies as an exponential function with increasing Al content. Finally, simulations were performed to analyze the effect of Fe matrix surface on the wettability. Due to the difference in microscopic roughness, the wetting angle of Zn droplets on the Fe (111) surface is the smallest and the wettability performance is the best. The energy potential barriers for the diffusion of zinc atoms on the (100) and (110) surface were calculated. The energy potential barrier is smaller of zinc atoms on the plane (110), and the precursor membrane is wider.