Atomistic simulation of corrosion protection of Al2Cu aluminum alloy by 8-hydroxyquinoline

Abstract The protection of materials against corrosion is one of methods to enhance the service life and decline the costs. We used density functional theory based molecular dynamic simulation (DFT-MD) to investigate the protective effect of hydroxyquinoline (8HQ), as a novel green inhibitor, for Al2Cu alloy protection against the oxygen exposure. Our DFT-MD simulation at ambient conditions showed that Al expose to O2 in absence of 8HQ has intense tendency to interact with O and Cu strengthens this interaction. After coating of 8HQ on the Al alloy surface, N and Al made a chemical bond and then the rate of oxidation decreased. The interaction properties and adsorption pattern of one and two 8HQ molecules with %46 and %86 coverage on the alloy surface was explored. We demonstrated that coverage enhancement in presence of two molecules led to inhibition growth from less than 50% to over 73% from oxidation. Furthermore, the molecular mechanism of oxidation of pristine and 8HQ coated alloy has been addressed. This survey because of employed method can present a pierce insight into the interaction nature and what happened during the corrosion of Al composites in atomic scale and researchers would interpret the events better and with more confident.