Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

We analyze results of using quantum chemistry methods for simulating and calculating the interaction of surfaces of metals and alloys with a corrosive medium in the cluster approximation. Models of corrosion dissolution of brass and intermetallics of an aluminum alloy are constructed, and energy characteristics of the interaction of components of a chloride-containing medium with their surfaces are determined. We determine energy barriers of ionization of clusters of the components of brass and the CuAl2 intermetallic in a medium, which enables us to propose the mechanism of their fracture. A model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of the corrosive medium is considered, the values of the adhesion energy of the corresponding clusters of dissimilar metals is computed, and its dependence on the composition of the medium is found. The prospects and efficiency of the quantum chemistry methods for the study of corrosion fracture of metals and alloys are shown.