Kornij S. Modelling of metal corrosion initial stage using the quantum chemical approach

The aim of this work is to study the adsorption and chemical processes at the initial stage of the deformed metals and alloys corrosion in aqueous electrolitic solutions using the quantum chemical approach and cluster surface modelling. It was used modern semi-empirical methods of quantum chemistry and corrosion fatigue tests. The peculiarities of metals and alloys cluster deformation influence on the ion adsorption heat as well as on the energetic barriers of metal emanation from the surface were revealed. Models of the initial steps of a-brass, zink-aluminium alloys and ferrum alloys selective dissolution in aqueous solutions of sodium chloride were proposed. The adsorption and chemical reactions during the interaction of corrosion environment components with the surface were established and ionization barrier values for alloys component dissolution were calculated. To verify the obtained data, the experiments studing the selective dissolution of deformed zink-aluminium alloys in sodium chloride aqueous solution were carried out. Practical recommendations of quantum chemistry cluster approach for study of influence of alloying constituents on corrosion resistance of deformed alloys were developed.