Interactions and immobilization of lanthanides with dopants in uranium-based metallic fuels
Abstract
In uranium-based fuels, production and migration of lanthanide fission products and subsequent chemical interactions with cladding constituents lead to fuel–cladding chemical interaction (FCCI), limiting fuel performance. In general, dopant addition to the fuel matrix to arrest lanthanides within the fuel by forming intermetallics is found to be effective in mitigating FCCI. Recently, we proposed ab-initio based alloy-design principles, which can be useful in identifying dopant(s) that can bind a lanthanide (Nd) inside the fuel matrix. Here, we demonstrate the robustness of such principles by performing a systematic study to choose dopants to form compounds with a range of experimentally-observed lanthanide fission products. Results reveal that for a given dopant, lanthanide Ce and La exhibit similar behavior in their compound-forming tendencies compared to Nd and Pr, which is linked to lanthanide intrinsic characteristics such as the electronic configurations. Our predicted lanthanide-dopant intermetallic formation is verified experimentally in selective cases. Finally, we showed alloy design principles that accurately identify previously known dopants like Pd, and also predict new dopants As and Se, that can be effective in binding all lanthanides within the uranium matrix. Altogether, this research helps to develop generic alloy-design principles for complex multi-component systems based on lanthanide and dopantmore »
- Authors:
-
- Univ. of Idaho, Moscow, ID (United States)
- Univ. of Idaho, Moscow, ID (United States); Center for Advanced Energy Studies, Idaho Falls, ID (United States); Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Univ. of Idaho, Moscow, ID (United States); Center for Advanced Energy Studies, Idaho Falls, ID (United States)
- Publication Date:
- Research Org.:
- Univ. of Idaho, Moscow, ID (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE), Nuclear Energy University Program (NEUP); USDOE
- OSTI Identifier:
- 1645098
- Alternate Identifier(s):
- OSTI ID: 1810946
- Grant/Contract Number:
- NE0008557; AC07-05ID14517
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Nuclear Materials
- Additional Journal Information:
- Journal Volume: 540; Journal Issue: C; Journal ID: ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; Metallic fuel; FCCI; Fuel additive; First-principle calculations
Citation Formats
Khanal, Rabi, Jerred, Nathan, Benson, Michael T., Xie, Yi, Mariani, Robert D., Charit, Indrajit, and Choudhury, Samrat. Interactions and immobilization of lanthanides with dopants in uranium-based metallic fuels. United States: N. p., 2020.
Web. doi:10.1016/j.jnucmat.2020.152372.
Khanal, Rabi, Jerred, Nathan, Benson, Michael T., Xie, Yi, Mariani, Robert D., Charit, Indrajit, & Choudhury, Samrat. Interactions and immobilization of lanthanides with dopants in uranium-based metallic fuels. United States. https://doi.org/10.1016/j.jnucmat.2020.152372
Khanal, Rabi, Jerred, Nathan, Benson, Michael T., Xie, Yi, Mariani, Robert D., Charit, Indrajit, and Choudhury, Samrat. Thu .
"Interactions and immobilization of lanthanides with dopants in uranium-based metallic fuels". United States. https://doi.org/10.1016/j.jnucmat.2020.152372. https://www.osti.gov/servlets/purl/1645098.
@article{osti_1645098,
title = {Interactions and immobilization of lanthanides with dopants in uranium-based metallic fuels},
author = {Khanal, Rabi and Jerred, Nathan and Benson, Michael T. and Xie, Yi and Mariani, Robert D. and Charit, Indrajit and Choudhury, Samrat},
abstractNote = {In uranium-based fuels, production and migration of lanthanide fission products and subsequent chemical interactions with cladding constituents lead to fuel–cladding chemical interaction (FCCI), limiting fuel performance. In general, dopant addition to the fuel matrix to arrest lanthanides within the fuel by forming intermetallics is found to be effective in mitigating FCCI. Recently, we proposed ab-initio based alloy-design principles, which can be useful in identifying dopant(s) that can bind a lanthanide (Nd) inside the fuel matrix. Here, we demonstrate the robustness of such principles by performing a systematic study to choose dopants to form compounds with a range of experimentally-observed lanthanide fission products. Results reveal that for a given dopant, lanthanide Ce and La exhibit similar behavior in their compound-forming tendencies compared to Nd and Pr, which is linked to lanthanide intrinsic characteristics such as the electronic configurations. Our predicted lanthanide-dopant intermetallic formation is verified experimentally in selective cases. Finally, we showed alloy design principles that accurately identify previously known dopants like Pd, and also predict new dopants As and Se, that can be effective in binding all lanthanides within the uranium matrix. Altogether, this research helps to develop generic alloy-design principles for complex multi-component systems based on lanthanide and dopant intrinsic characteristics.},
doi = {10.1016/j.jnucmat.2020.152372},
journal = {Journal of Nuclear Materials},
number = C,
volume = 540,
place = {United States},
year = {2020},
month = {7}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Metallic fuels for advanced reactors
journal, July 2009
- Carmack, W. J.; Porter, D. L.; Chang, Y. I.
- Journal of Nuclear Materials, Vol. 392, Issue 2
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Fuel-Cladding Chemical Interaction in U-Pu-Zr Metallic Fuels: A Critical Review
journal, June 2017
- Matthews, Christopher; Unal, Cetin; Galloway, Jack
- Nuclear Technology, Vol. 198, Issue 3
Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides
journal, November 2017
- Hackett, Timothy A.; Baldwin, D. J.; Paudyal, D.
- Journal of Magnetism and Magnetic Materials, Vol. 441
First-principles study of ternary bcc alloys using special quasi-random structures
journal, September 2009
- Jiang, Chao
- Acta Materialia, Vol. 57, Issue 16
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Refractory high-entropy alloys
journal, September 2010
- Senkov, O. N.; Wilks, G. B.; Miracle, D. B.
- Intermetallics, Vol. 18, Issue 9
Advanced Nanomaterials for Nuclear Energy and Nanotechnology
journal, December 2019
- Khanal, Lokendra R.; Sundararajan, Jennifer A.; Qiang, You
- Energy Technology, Vol. 8, Issue 3
Reduction of FCCI effects in lanthanide–iron diffusion couples by doping with palladium
journal, September 2013
- Egeland, G. W.; Mariani, R. D.; Hartmann, T.
- Journal of Nuclear Materials, Vol. 440, Issue 1-3
Periodicity in the band gap variation of Ln2X3 (X = O, S, Se) in the lanthanide series
journal, September 1996
- Prokofiev, A. V.; Shelykh, A. I.; Melekh, B. T.
- Journal of Alloys and Compounds, Vol. 242, Issue 1-2
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Characterization of U-Zr fuel with alloying additive Sb for immobilizing fission product lanthanides
journal, January 2018
- Xie, Yi; Benson, Michael T.; King, James A.
- Journal of Nuclear Materials, Vol. 498
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
A novel approach to selection of dopant to immobilize neodymium in uranium-based metallic fuels
journal, February 2020
- Khanal, Rabi; Jerred, Nathan; Benson, Michael T.
- Journal of Nuclear Materials, Vol. 529
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Microstructural characterization of annealed U-12Zr-4Pd and U-12Zr-4Pd-5Ln: Investigating Pd as a metallic fuel additive
journal, April 2018
- Benson, Michael T.; He, Lingfeng; King, James A.
- Journal of Nuclear Materials, Vol. 502
Effect of indium addition in U-Zr metallic fuel on lanthanide migration
journal, February 2017
- Kim, Yeon Soo; Wiencek, T.; O'Hare, E.
- Journal of Nuclear Materials, Vol. 484
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization
journal, August 2015
- Shields, A. E.; Ruiz Hernandez, S. E.; de Leeuw, N. H.
- AIP Advances, Vol. 5, Issue 8
Correlation between electronic structure, mechanical properties and phase stability in intermetallic compounds
journal, July 1997
- Ravindran, P.; Asokamani, R.
- Bulletin of Materials Science, Vol. 20, Issue 4
Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches
journal, December 2013
- Xie, Wei; Xiong, Wei; Marianetti, Chris A.
- Physical Review B, Vol. 88, Issue 23
SEM characterization of two advanced fuel alloys: U-10Zr-4.3Sn and U-10Zr-4.3Sn-4.7Ln
journal, October 2017
- Benson, Michael T.; King, James A.; Mariani, Robert D.
- Journal of Nuclear Materials, Vol. 494
Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
journal, September 2005
- McMahan, A. K.
- Physical Review B, Vol. 72, Issue 11
Assessment of Te as a U-Zr fuel additive to mitigate fuel-cladding chemical interactions
journal, January 2019
- Xie, Yi; Zhang, Jinsuo; Benson, Michael T.
- Journal of Nuclear Materials, Vol. 513
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
Role of zirconium in neodymium-dopants interactions within uranium-based metallic fuels
journal, March 2021
- Khanal, Rabi; Ayers, Nicholas; Jerred, Nathan
- Nuclear Materials and Energy, Vol. 26
Lanthanides migration and immobilization in U–Zr nuclear fuels
journal, June 2012
- Bozzolo, G.; Hofman, G. L.; Yacout, A. M.
- Journal of Nuclear Materials, Vol. 425, Issue 1-3
X-ray determination of the atomic positions in α-uranium at 22°C and 600°C
journal, June 1963
- Eeles, W. T.; Sutton, A. L.
- Acta Crystallographica, Vol. 16, Issue 6
Decomposition in multi-component AlCoCrCuFeNi high-entropy alloy
journal, January 2011
- Singh, S.; Wanderka, N.; Murty, B. S.
- Acta Materialia, Vol. 59, Issue 1
Migration of minor actinides and lanthanides in fast reactor metallic fuel
journal, July 2009
- Kim, Yeon Soo; Hofman, G. L.; Yacout, A. M.
- Journal of Nuclear Materials, Vol. 392, Issue 2
Lanthanides in metallic nuclear fuels: Their behavior and methods for their control
journal, December 2011
- Mariani, R. D.; Porter, D. L.; O’Holleran, T. P.
- Journal of Nuclear Materials, Vol. 419, Issue 1-3
Effect of U on the Electronic Properties of Neodymium Gallate (NdGaO 3 ): Theoretical and Experimental Studies
journal, November 2009
- Reshak, Ali Hussain; Piasecki, M.; Auluck, S.
- The Journal of Physical Chemistry B, Vol. 113, Issue 46
Characterization of U-10Zr-2Sn-2Sb and U-10Zr-2Sn-2Sb-4Ln to assess Sn+Sb as a mixed additive system to bind lanthanides
journal, November 2018
- Benson, Michael T.; Xie, Yi; King, James A.
- Journal of Nuclear Materials, Vol. 510