Density-functional calculations of a, b, g, d, dp, and e plutonium

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Total energies for the six known polymorphs of plutonium metal have been calculated within spin and orbital polarized density-functional theory as a function of lattice constant. Theoretical equilibrium volumes and bulk moduli correspond well with experimental data and the calculated total energies are consistent with the known phase diagram of Pu. It is shown that a preference for formation of magnetic moments, increasing through the {alpha} {yields} {beta} {yields} {gamma} phases, explain their position in the ambient pressure phase diagram and their anomalous variation of atomic density. A simple model is presented that establishes a relationship between atomic density, crystal ... continued below

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Soderlind, P & Sadigh, B October 22, 2003.

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Total energies for the six known polymorphs of plutonium metal have been calculated within spin and orbital polarized density-functional theory as a function of lattice constant. Theoretical equilibrium volumes and bulk moduli correspond well with experimental data and the calculated total energies are consistent with the known phase diagram of Pu. It is shown that a preference for formation of magnetic moments, increasing through the {alpha} {yields} {beta} {yields} {gamma} phases, explain their position in the ambient pressure phase diagram and their anomalous variation of atomic density. A simple model is presented that establishes a relationship between atomic density, crystal symmetry, and magnetic moments which is universally valid for all Pu phases.

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PDF-file: 15 pages; size: 1 Mbytes

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  • Journal Name: Published in: Physical Review Letters, vol. 92, no. 18, May 7, 2004, pp. 185702; Journal Volume: 92; Journal Issue: 18

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  • Report No.: UCRL-JRNL-200806
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 15013734
  • Archival Resource Key: ark:/67531/metadc1411985

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  • October 22, 2003

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  • Jan. 23, 2019, 12:54 p.m.

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  • Feb. 1, 2019, 1:03 p.m.

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Soderlind, P & Sadigh, B. Density-functional calculations of a, b, g, d, dp, and e plutonium, article, October 22, 2003; Livermore, California. (https://digital.library.unt.edu/ark:/67531/metadc1411985/: accessed May 19, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.