Stress-Doped Interface Synergy: Unraveling the Atomic-Scale Corrosion Initiation of Al/Al2Cu Interfaces with Fe–Si Additions in Chloride Environments
Shuang Li, Wenyan Wang, Jingpei Xie, Aiqin Wang, Zhiping Mao, Wendong Qin, Qingyuan Guo
TL;DR
This study uses atomic-level simulations to understand how chloride ions cause corrosion at aluminum-copper interfaces, and how adding elements like iron and silicon can influence this process.
Contribution
The paper introduces a detailed atomic-scale analysis of corrosion initiation at Al/Al2Cu interfaces with Fe–Si additions in chloride environments.
Findings
Cl− adsorption on Al sites shows strong ionic bonding, while on Cu sites it is more covalent.
Fe/Si doping modulates the electronic structure, with Si enhancing stability and Fe introducing corrosion risks.
Tensile strain increases surface activity, while compressive strain affects corrosion through a three-stage mechanism.
Abstract
In this study, first-principles calculations were employed to systematically investigate the adsorption of Cl− on Al2Cu(110) surfaces, clean Al(111)/Al2Cu(110) interfaces, and Fe/Si-doped interfaces, as well as the influence of strain on interfacial electronic structure and corrosion activity. When Cl− is adsorbed on Al sites, the bonding between Cl and Al exhibits strong ionic characteristics with localized charge transfer, while adsorption on Cu sites is characterized by more delocalized, covalent interactions. This competition dictates the site-dependent stability of adsorption. Through geometric–electronic synergy, the interface functions as both a “Cl− enrichment zone” and an “activity source,” significantly favoring Cl− adsorption at high-activity anodic sites such as Al-hole and Al-bridge. Conversely, Cu-top sites maintain a high work function and an inert cathodic nature,…
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Taxonomy
TopicsCorrosion Behavior and Inhibition · Aluminum Alloy Microstructure Properties · Hydrogen embrittlement and corrosion behaviors in metals