Predictive Phase Stability of Actinide-Bearing Hollandite Waste Forms From First-Principles Calculations

Author(s)

Amir M. Mofrad
Matthew S. Christian
Juliano Schorne-Pinto
Jake Amoroso
Kyle S. Brinkman
Hans Conrad zur Loye, University of South CarolinaFollow
Theodore M. Besmann, University of South CarolinaFollow

Document Type

Article

Abstract

In this work, we investigated the stability trends of actinide-bearing hollandites using density functional theory calculations. Incorporating actinides generally decreased the stability of cesium end-members relative to their barium equivalents. Among the actinides, neptunium-containing structures were consistently the least stable. Curium was the most stable actinide in the +3 oxidation state, followed by americium, plutonium, uranium, and neptunium. Conversely, in the +4 state, uranium-bearing hollandites were the most stable. An inverse correlation between actinide content and stability was consistently observed.

Digital Object Identifier (DOI)

https://doi.org/10.1016/j.jnucmat.2024.155291

Publication Info

Published in Journal of Nuclear Materials, Volume 600, 2024.

Rights

© 2024 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

APA Citation

Christian, Schorne-Pinto, zur Loye, & Besmann (2024). Predictive Phase Stability of Actinide-Bearing Hollandite Waste Forms from First-Principles Calculations. Journal of Nuclear Materials, 600. https://doi.org/10.1016/j.jnucmat.2024.155291