Bond Energy Models for Bond Energies in Alloys and Alloy Oxides

Wednesday, 16 October 2019: 16:00
Room 307 (The Hilton Atlanta)
S. C. Chien, G. S. Frankel, and W. Windl (The Ohio State University)
Fe-Cr (stainless steels) and Ni-Cr alloys are corrosion resistant because of the spontaneous formation of a passive film on the surface. One or more oxides may form based on the alloying elements. The current guide for alloy design based on resistance to localized corrosion is the pitting resistance equivalence number (PREN). PREN is an empirical model that based on a simple correlation of the elements in alloys to a parameter such as pitting potential or critical pitting temperature. There is no connection of PREN to basic material properties or fundamental mechanisms. With the goal of developing a scienced-based approach for alloy design including the ability to form a passivation layer and its subsequent stability in aggressive environments, we herein introduce new bond-energy models for both alloys and alloy oxides. The models were parameterized by density-functional theory (DFT) results for alloys having different crystal structures such as face-center cubic and body-center cubic as well as for alloy oxides with a corundum structure, which is one of the most common oxides structures for passive layers. Our study particularly focuses on metal cations that form the basis of stainless steels (Fe, Ni, Cr) and some common solutes (Mo, Ru, W, and Mn). Various metal-metal and metal-oxide bond strengths can be obtained from our models. This work provides new insights into the roles of alloying elements in strengthening and weakening effects on bond energies for corrosion applications.