One-dimensional yttrium silicide electride (Y5Si3:e−) for encapsulation of volatile fission products
File(s)
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Grimes, Robin W
Type
Journal Article
Abstract
Better ways are needed to capture radioactive volatile fission products (Kr, Xe, Br, I, Te, Rb, and Cs) discharged during the reprocessing of spent nuclear fuel in order to reduce the volumes of produced waste and minimize environmental impact. Using density functional theory, we examine the efficacy of a one-dimensional yttrium silicide electride (Y5Si3:e−) as a host matrix to encapsulate these species. Endoergic encapsulation energies calculated for Kr, Xe, Rb, and Cs imply they are not captured by Y5Si3:e−. Encapsulation is exoergic for Br, I, and Te with respect to their atoms and dimers as reference states, meaning that they can be captured effectively due to their high electronegativities. This is further supported by the formation of anions due to charge transfer between Y5Si3:e− and Br (I and Te). The selectivity of this material for these volatile species makes it promising for use in nuclear filters.
Date Issued
2021-06-28
Date Acceptance
2021-06-01
Citation
Journal of Applied Physics, 2021, 129 (24), pp.1-7
ISSN
0021-8979
Publisher
AIP Publishing
Start Page
1
End Page
7
Journal / Book Title
Journal of Applied Physics
Volume
129
Issue
24
Copyright Statement
© 2021 Author(s). his article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Appl. Phys. 129, 245105 (2021); https://doi.org/10.1063/5.0051895
Identifier
https://aip.scitation.org/doi/10.1063/5.0051895
Subjects
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Applied Physics
Publication Status
Published
Date Publish Online
2021-06-24