Abstract
Understanding the behavior of radionuclides is key to designing and implementing effective waste storage and remediation schemes. Incorporation into minerals is one process that may reduce the mobility of these contaminants. This study uses quantum-mechanical modeling to evaluate the incorporation of U and Pu into magnetite (Fe3O4), a common mineral and steel corrosion product. The incorporation from solid and aqueous sources (e.g., PuO2(s) and UO22+(aq)) with various oxidation states (Pu +3; U and Pu +4, +5, +6) is explored. Charge balancing is achieved via Fe lattice vacancies. The incorporation energies (ΔEinc) depend strongly on the stability of different actinide oxide phases and the hydration energies of aqueous species (e.g., ΔEinc of 1.38 and 2.88 eV for U5+ from δ-U2O5(s) and UO2+(aq), respectively). The calculated bonding environment of incorporated U (U–Oax = 2.16–2.24 A, CN = 2; U–Oeq = 2.30–2.34 A, CN = 4) aligns with the range of experimental results. Analysis of incorporation energies as we...
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