Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements

Abstract

The corrosion resistance of ferrous alloys is greatly influenced by the presence of alloying elements, however, predicting the coupling effects of these elements remains a challenge. In the present paper, the effects of various alloying elements on the corrosion resistance of iron matrix material were investigated using high-throughput density functional theory (DFT) calculations. This work explores the dissolution behavior of metal and alloy surfaces and established correlations between calculated parameters and experimentally measurable values to predict polarization curves and simulate corrosion behavior. The results showed that doping with Cu, P, Ni, Al, Mn, Co, Si, Ti, and Zn on the Fe (110) surface can reduce the corrosion current density of the iron matrix. For Fe-Cu and Fe-Mn steels, coupling P-Ti in Fe-Cu steel and P-Si in Fe-Mn steel can significantly improve their corrosion resistance. The developed model can quantitatively predict material properties and efficiently screen compositions to design corrosion-resistant alloys.

Keywords

• Ferrous alloys
• Corrosion
• First-principles calculations
• High-throughput