AB INITIO STUDY OF ADVANCED METALLIC NUCLEAR FUELS FOR FAST BREEDER REACTORS

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Density-functional formalism is applied to study the ground state properties of {gamma}-U-Zr and {gamma}-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 {gamma}-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the {delta}-UZr{sub 2} compound against the {alpha}-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 ... continued below

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Landa, A; Soderlind, P; Grabowski, B; Turchi, P A; Ruban, A V & Vitos, L April 23, 2012.

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Density-functional formalism is applied to study the ground state properties of {gamma}-U-Zr and {gamma}-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 {gamma}-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the {delta}-UZr{sub 2} compound against the {alpha}-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 U{sub 2}Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is also discussed.

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PDF-file: 14 pages; size: 0.6 Mbytes

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  • Presented at: 2012 MRS Spring Meeting, San Francisco, CA, United States, Apr 09 - Apr 13, 2012

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  • Report No.: LLNL-CONF-552336
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 1044937
  • Archival Resource Key: ark:/67531/metadc831967

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  • April 23, 2012

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  • May 19, 2016, 9:45 a.m.

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  • Nov. 22, 2016, 2:20 p.m.

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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/: accessed August 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.