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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Advances in Surface Engineering IV
Presentation Title Atomic Origin of Corrosion Passivation in NiCrAl Alloys: A Density Functional Theory Study
Author(s) Sainyam Nagar, Yashaswini Karanth, Vikrant Beura, Kiran Solanki
On-Site Speaker (Planned) Sainyam Nagar
Abstract Scope Atomic origin of oxidation/repassivation, which is crucial to improve corrosion resistance is systematically explored in Ni-Cr-Al alloys using density functional theory. In particular, parameters such as surface adsorption energy, bond length, d-band center, the shape of density of states for alloying elements are evaluated to understand the mechanism involved in the initial stages of the oxidation/repassivation. Oxygen adsorption energy quantifies site preferences for FCC (111), (110), and (100) surfaces for the solid solution of the Ni alloy. The oxygen atom prefers to bond most tightly with Al followed by Cr although adsorption energy depends on the surrounding atomic environment. Valence charge transfer, Bader analysis, and LDOS provide a full picture of the electronic environment upon oxygen atom adsorption and the impact of alloying Cr and Al electronically. It was shown that the role of individual alloying elements is significant in improving overall oxidation/repassivation tendency providing a foundation for higher-scale modeling.
Proceedings Inclusion? Planned:
Keywords Other, Other, Other


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