Implications of transmutation on the defect chemistry in crystalline waste forms

Radioactive decay within the solid state creates chemical environments which are typically incommensurate with the initial host structure. Using a combined theoretical and computational approach, we discuss this ‘transmutation problem’ in the context of the short-lived fission products Cs-137 and Sr...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2010-10, Vol.268 (19), p.3261-3264
Main Authors: Uberuaga, B.P., Jiang, C., Stanek, C.R., Sickafus, K.E., Marks, N.A., Carter, D.J., Rohl, A.L.
Format: Article
Language:English
Subjects:
Beam interactions
Ceramics
Chemical evolution
Crystal defects
Crystal structure
Crystalline phases
Defects
Density functional theory
Phase separation
Radioparagenesis
Strontium
Transmutation
Wastes
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Summary:Radioactive decay within the solid state creates chemical environments which are typically incommensurate with the initial host structure. Using a combined theoretical and computational approach, we discuss this ‘transmutation problem’ in the context of the short-lived fission products Cs-137 and Sr-90. We show how a Kröger–Vink treatment is insufficient for understanding defects arising from transmutation, and present density functional theory data for chemical evolution within two prototypical hosts, CsCl and SrTiO 3. While the latter has a strong driving force for phase separation with increasing Zr content, the Cs(Ba)Cl system is surprisingly stable. The sharp difference between these two findings points to the need for better understanding of novel chemistry in nuclear waste forms.
ISSN:0168-583X
1872-9584
DOI:10.1016/j.nimb.2010.06.001