ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing

Y Chen and B Gu and B Wang, SURFACE SCIENCE, 757, 122738 (2025).

DOI: 10.1016/j.susc.2025.122738

Mechanical processing implemented by nano-indentation/nano-scratch is applied to Fe2O3 passivation film, giving rise to microstructure change, surface defects and residual stress. Then passivation film corrosion in hydrochloric acid solution is investigated by ReaxFF molecular dynamics. Results show that the corrosion are promoted by mechanical treatments for the reduction of the atomic bond strength, the increasing number of uncoordinated atoms and the residual stress after mechanical processing. Moreover, residual stress release and deformation recovery are evidenced by the loss of high stress and strain atoms during the corrosion and can make contribution to the slowdown of corrosion rate.

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