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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Modeling, AI Applications, and Method Development in Nuclear Materials
Presentation Title Stability and Oxidation Pathways of Metallic CrNb and Ceramic (Cr,Nb)N Coatings
Author(s) Kamila Oppelova, Pär Olsson, Antoine Claisse
On-Site Speaker (Planned) Kamila Oppelova
Abstract Scope Protective coatings on fuel claddings are the leading Accident Tolerant Fuel concept. While Cr works in PWR conditions, the more oxidizing environment of BWRs make it unsuitable. In contrast, CrNb and (Cr,Nb)N are experimentally observed to form a protective rutile CrNbO4 in autoclave. However, the reaction pathway (oxygen ingress, nitrogen removal and lattice reconstruction) remains little understood. Using first-principle modelling, we compare the performance of CrNb and (Cr,Nb)N. Special Quasirandom Structures model a range of Cr:Nb ratios, and we compute the incorporation energy of interstitial and substitutional oxygen and hydrogen. Using these results, we map the reaction pathways towards CrNbO4 from the as-deposited coating, including the conversion of Cr2O3 and Nb2O5. In contrast to prior work on CrNbO4, we target the formation pathway from the coating itself, clarifying how nitrogen influences oxygen ingress and ultimately the reaction kinetics. The impact of observed impurities such as Fe and Ni is also investigated.
Proceedings Inclusion? Planned:
Keywords Nuclear Materials, Modeling and Simulation,

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