DENSITY-FUNCTIONAL STUDY OF U-Mo AND U-Zr ALLOYS

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Density-functional theory previously used to describe phase equilibria in U-Zr alloys [A. Landa, P. Soederlind, P.E.A. Turchi, J. Alloys Comp. 478 (2009) 103-110] is extended to investigate the ground-state properties of U-Mo solid solutions. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components, and how the specific behavior of the density of states in the vicinity of the Fermi level promotes the stabilization of the U{sub 2}Mo compound. Our calculations prove that, due to the existence of a single {gamma}-phase over the typical fuel operation temperatures, {gamma}-U-Mo alloys should indeed ... continued below

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Landa, A; Soderlind, P & Turchi, P A November 1, 2010.

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Density-functional theory previously used to describe phase equilibria in U-Zr alloys [A. Landa, P. Soederlind, P.E.A. Turchi, J. Alloys Comp. 478 (2009) 103-110] is extended to investigate the ground-state properties of U-Mo solid solutions. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components, and how the specific behavior of the density of states in the vicinity of the Fermi level promotes the stabilization of the U{sub 2}Mo compound. Our calculations prove that, due to the existence of a single {gamma}-phase over the typical fuel operation temperatures, {gamma}-U-Mo alloys should indeed have much lower constituent redistribution than {gamma}-U-Zr alloys for which binodal decomposition causes a high degree of constituent redistribution.

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PDF-file: 32 pages; size: 1.4 Mbytes

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  • Journal Name: Journal of Nuclear Materials; Journal Volume: 414; Journal Issue: 2

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  • Report No.: LLNL-JRNL-461538
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 1036294
  • Archival Resource Key: ark:/67531/metadc833121

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  • November 1, 2010

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  • May 19, 2016, 3:16 p.m.

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  • Nov. 23, 2016, 12:39 p.m.

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Landa, A; Soderlind, P & Turchi, P A. DENSITY-FUNCTIONAL STUDY OF U-Mo AND U-Zr ALLOYS, article, November 1, 2010; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc833121/: accessed September 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.