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Ab initio study of advanced metallic nuclear fuels for fast breeder reactors
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2012 (English)In: Actinides And Nuclear Energy Materials, Materials Research Society, 2012, 67-78 p.Conference paper (Refereed)
Abstract [en]

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 γ-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.

Place, publisher, year, edition, pages
Materials Research Society, 2012. 67-78 p.
, Materials Research Society Symposium Proceedings, ISSN 0272-9172 ; 1444
Keyword [en]
Calphad assessment, Decomposition curves, Density functionals, Fast breeder reactors, Ground state properties, Heats of formation, Metallic nuclear fuels, Monte Carlo simulations
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-128960DOI: 10.1557/opl.2012.985ISI: 000310366000010ScopusID: 2-s2.0-84871775489ISBN: 978-1-60511-421-7OAI: diva2:649846
2012 MRS Spring Meeting; San Francisco, CA; United States; 9 April 2012 through 13 April 2012

QC 20130919

Available from: 2013-09-19 Created: 2013-09-17 Last updated: 2013-09-19Bibliographically approved

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Ruban, Andrei V.Vitos, Levente
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