First-principles study on aluminum alloy surfaces and interfacial bonding mechanism with polymer
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Aluminum alloy surfaces face strict demands regarding extreme environmental conditions and corrosion resistance as the primary interface with the external environment. The joining of aluminum alloy materials with engineering plastics enhances the overall resilience of composite systems. This investigation employs density functional theory (DFT) to model aluminum alloy surfaces while including electronic structure considerations. The surface stability was systematically investigated as functions of alloying composition particularly on surfaces doped with Mg, Zr, and Si. The study includes the alloy's diffusion tendency, which shows that differential electron density variations occur simply at the outermost surface layer in contact with vacuum. Additionally, surface vacancy and migration energy barriers were analyzed. When the surface is bonded to the polymers, the interactions between atomic species characteristic of polymer side chains (O, N, S, C, H, and OH groups) and aluminum alloy surfaces, as well as surface vacancy sites, are considered. By incorporating electronic structure features derived from first-principles calculations, the adsorption of mainstream industrial engineering plastic monomer chains on aluminum alloy surfaces was modeled. This approach provides modified local potential parameters for classical modeling of large-scale aluminum alloy--polymer surface and interfacial regions.
