Computational Insights into the Corrosion Behavior of NbMoTaW and NbMoTaWV High-Entropy Alloys in Molten Fluoride Salts

• Published in: Faraday discussions
• Main Authors: Katai, Agnes Britte, Ramasimha Varma, Arjun Varma, TETSASSI FEUGMO, Conrard Giresse
• Format: Journal Article
• Language: English
• Published: 2025
• ISSN: 1359-6640; 1364-5498
• DOI: 10.1039/D5FD00102A

Molten salt reactors (MSR) subject structural materials to extreme environments involving high temperatures, corrosive fluoride salts, and intense neutron irradiation, leading to complex degradation mechanisms such as radiation-induced defect evolution, void swelling, and grain boundary corrosion. Body-centered cubic refractory high-entropy alloys , offer promising thermal stability and mechanical strength, making them strong candidates for MSR applications. In this study, we investigate the corrosion behavior of NbTaMoW and NbTaMoWv in FLiBe molten salt using density functional theory and ab initio molecular dynamics simulations. Electronic structure analyses, including density of states and crystal orbital Hamilton population , reveal interfacial bonding and charge distribution characteristics. NbTaMoW exhibits minimal d-band shifting and weak interaction with fluorine, indicating greater resistance to oxidation. The incorporation of vanadium to form NbTaMoWV further reduces oxidative susceptibility and stabilizes the alloy’s electronic structure at the salt interface, suggesting improved corrosion resistance in molten salt environments.