AB INITIO STUDY OF ADVANCED METALLIC NUCLEAR FUELS FOR FAST BREEDER REACTORS Page: 3 of 14
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Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors
Alexander Landal, Per. Soderlind', Blazej Grabowski', Patrice E.A. Turchil, Andrei V. Ruban2,
and Levente Vitos2
'Condensed Matter and Materials Division, Physical and Life Sciences Directorate, Lawrence
Livermore National Laboratory, L-045, 7000 East Avenue, Livermore, CA 94551-0808, U.S.A.
2Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of
Technology, Brinellvagen 23, SE-100 44 Stockholm, Sweden
Density-functional formalism is applied to study the ground state properties of y-U-Zr
and y-U-Mo solid solutions. Calculated heats of formation are compared with CALPHAD
assessments. We discuss how the heat of formation in both alloys correlates with the charge
transfer between the alloy components. The decomposition curves for y-based U-Zr and U-Mo
solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of
stabilization of the 8-UZr2 compound against the a-Zr (hcp) structure due to increase of Zr d-
band occupancy by the addition of U to Zr. We discuss how the specific behavior of the
electronic density of states in the vicinity of the Fermi level promotes the stabilization of the
U2Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is
The US Reduced Enrichment for Research and Test Reactors (RERTR) program was
created in 1978 with a purpose to develop technology necessary to enable the conversion of
civilian facilities using high enriched uranium (HEU, U235 > 85 at. %) fuels to the use of low
enriched uranium (LEU, U235 < 20 at. %) fuels in research and test reactors . In 2004 the
RERTR program was absorbed into Global Treat Reduction Initiative (GTRI) [2, 3], which
purpose is to reduce and protect vulnerable nuclear and radiological materials at civilian sites.
From nuclear performance standpoint, a comparable amount of fissile material (U235) is
required to maintain reactor power for both the LEU and HEU designs. As was mentioned in
Ref. , the LEU design requires a fuel material with uranium density at least 5 times higher
than the current HEU compounds in order to compensate for the reduction in enrichment.
Another requirement for the LEU fuel is its capability to withstand the structural damage caused
by the fission events occurring inside the material . Early on, metallic fuels (pure U and Pu)
have been considered because of their high thermal conductivity (with the very significant safety
benefits) in comparison with MOX fuels (e.g., UPuO2) used in thermal reactors. However, the
low melting temperature of pure U, Pu, and the U-Pu alloys makes them unsuitable for high-
temperature applications due to the danger of penetration of molten actinides to the cladding.
That is why addition of some high-melting temperature elements, such as Cr, Mo, Nb, Re, Ru,
Ti, V, or Zr, is considered in order to boost the liquidus curve in the U-Pu system thus enhancing
thermal and mechanical stability [3, 5]. Alloying uranium with one of above listed high-melting
temperature elements 'stabilizes' uranium in the bcc y-phase in the temperature range of stability
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Landa, A; Soderlind, P; Grabowski, B; Turchi, P A; Ruban, A V & Vitos, L. AB INITIO STUDY OF ADVANCED METALLIC NUCLEAR FUELS FOR FAST BREEDER REACTORS, article, April 23, 2012; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc831967/m1/3/: accessed September 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.