Wetting and spreading behavior of AgCuTi on Ti substrate: A molecular dynamics study

Abstract

In this study, the wetting characteristics of molten AgCuTi on different titanium surfaces were investigated in detail using molecular dynamics (MD). The wettability of AgCuTi droplets on Ti (0001), Ti (1 1¯ 00), and Ti (11 2¯ 0) surfaces, as well as on a polycrystalline Ti surface, was studied. Density profiles and simulation snapshots show that the wetting process of AgCuTi droplet on the Ti (0001) surface does not cause an obvious dissolution reaction. Instead, a compact precursor film, mainly composed of Ag and Cu atoms, is formed. However, on the Ti (11 2¯ 0) and Ti (1 1¯ 00) surfaces, AgCuTi droplets undergo a significant dissolution reaction with the substrate, forming a molten pool approximately 15 Å thick without the presence of a precursor film. The spreading edge of the droplet exhibits a discrete and discontinuous structure. MD methods were also used to investigate the Ag72Cu28/Ti wetting system. Contact angles show that molten (Ag72Cu28)95.5Ti4.5 exhibits superior wetting performance on Ti surfaces compared to molten Ag72Cu28. Additionally, the irregularity of the atomic structure in the grain boundary region also plays a crucial role in the wetting process. For molten Ag72Cu28 and (Ag72Cu28)95.5Ti4.5, the spreading behavior on the polycrystalline Ti surface shows a promoted tendency compared to other surfaces.

Keywords

• Wetting
• Contact angle
• Dissolutive reaction
• Precursor film
• Molecular dynamics simulations