Bridging Density Functional Theory and Finite Element Modelling for Corrosion Prediction in Al-Fe-Zn Alloys
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Corrosion in metallic alloys poses a multiscale modelling challenge, as atomic-scale electronic properties directly influence mesoscale electrochemical behaviour. In this work, we present a coupled multiscale framework linking Density Functional Theory (DFT) and Finite Element Method (FEM) simulations to study corrosion processes in Al–Fe–Zn alloy systems. At the atomic scale, DFT calculations are used to quantify fundamental electronic properties of the constituent phases, with particular focus on the work function and related surface energetics. These quantities provide a physically grounded description of local electrochemical nobility and are directly linked to experimentally measurable Volta potential differences. The DFT-derived work functions are systematically translated into effective electrochemical parameters, such as standard electrode potentials, which are then used as input for continuum-scale FEM corrosion models. At the mesoscale, FEM simulations are employed to model galvanic coupling, curren
