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Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

Published online by Cambridge University Press:  22 May 2012

Alexander Landa ,
Per. Söderlind ,
Blazej Grabowski ,
Patrice E.A. Turchi ,
Andrei V. Ruban  and
Levente Vitos
Alexander Landa
Affiliation:
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.
Per. Söderlind
Affiliation:
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.
Blazej Grabowski
Affiliation:
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.
Patrice E.A. Turchi
Affiliation:
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.
Andrei V. Ruban
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvägen 23, SE-100 44 Stockholm, Sweden
Levente Vitos
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvägen 23, SE-100 44 Stockholm, Sweden
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Abstract

Density-functional formalism is applied to study the ground state properties of γ-U-Zr and γ-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 γ-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the δ-UZr2 compound against the α-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 also discussed.

Keywords

actinidenuclear materialselectronic structure

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Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1444: Symposium S/Y – Actinides and Nuclear Energy Materials , 2012 , mrss12-1444-y01-01
Copyright
Copyright © Materials Research Society 2012

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