Development of a DFT-driven thermodynamic framework for ferrous alloy electrochemistry in acidic media

• Published in: Computational materials science Vol. 244; p. 113216
• Main Authors: Mishra, Pragyandipta, Neelakantan, Lakshman, Adlakha, Ilaksh
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2024
• Subjects: Alloying additions; Electrochemical behavior; Ferrous phases; First-principles; Steel; Alloying additions; Steel; Electrochemical behavior; First-principles; Ferrous phases
• ISSN: 0927-0256
• DOI: 10.1016/j.commatsci.2024.113216

[Display omitted] •Developed a thermodynamic framework to capture the electrochemistry of ferrous alloys in acidic media.•Electrochemical behavior of pure phases closely paralleled experimental findings.•Carbon addition decreased the electrochemical activity of the ferrite and austenite phases.•Cr, Mn, and Cu addition inhibited the active dissolution. The electrochemical behavior of different phases (ferrite, austenite, martensite, cementite) and effect of alloying addition in ferrous alloys was examined in acidic media. A comprehensive thermodynamic model, incorporating first-principles calculations, was constructed to predict cathodic and anodic behavior in acidic environments. Cementite emerged as the most corrosion resistant phase, followed by austenite, while ferrite displayed the least resistance. Interestingly, carbon additions improved corrosion resistance in ferrite and austenite. Alloying with Cr, Mn, and Cu was observed to hinder anodic dissolution, reducing electrochemical activity. Finally, the thermodynamic framework provides a reliable and efficient screening tool that can accelerate the development of alloys and coatings.