Quantum molecular dynamics simulations of uranium at high pressure and temperature

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Constant-volume quantum molecular dynamics (QMD) simulations of uranium (U) have been carried out over a range of pressures and temperatures that span the experimentally observed solid orthorhombic {alpha}-U, body-centered cubic (bcc), and liquid phases, using an ab initio plane-wave pseudopotential method within the generalized gradient approximation of density functional theory. A robust U pseudopotential has been constructed for these simulations that treats the 14 valence and outer-core electrons per atom necessary to calculate accurate structural and thermodynamic properties up to 100 GPa. Its validity has been checked by comparing low-temperature results with experimental data and all-electron full-potential linear-muffin-tin-orbital calculations of ... continued below

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Hood, R Q; Yang, L H & Moriarty, J A January 22, 2008.

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Constant-volume quantum molecular dynamics (QMD) simulations of uranium (U) have been carried out over a range of pressures and temperatures that span the experimentally observed solid orthorhombic {alpha}-U, body-centered cubic (bcc), and liquid phases, using an ab initio plane-wave pseudopotential method within the generalized gradient approximation of density functional theory. A robust U pseudopotential has been constructed for these simulations that treats the 14 valence and outer-core electrons per atom necessary to calculate accurate structural and thermodynamic properties up to 100 GPa. Its validity has been checked by comparing low-temperature results with experimental data and all-electron full-potential linear-muffin-tin-orbital calculations of several different uranium solid structures. Calculated QMD energies and pressures for the equation of state of uranium in the solid and liquid phases are given, along with results for the Grueneisen parameter and the specific heat. We also present results for the radial distribution function, bond-angle distribution function, electronic density of states, and liquid diffusion coefficient, as well as evidence for short-range order in the liquid.

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PDF-file: 23 pages; size: 0.5 Mbytes

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  • Journal Name: Physical Review B, vol. 78, no. 2, July 22, 2008, pp. 024116-024124; Journal Volume: 78; Journal Issue: 2

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  • Report No.: LLNL-JRNL-401224
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 944285
  • Archival Resource Key: ark:/67531/metadc894009

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • January 22, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 30, 2016, 7:13 p.m.

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Hood, R Q; Yang, L H & Moriarty, J A. Quantum molecular dynamics simulations of uranium at high pressure and temperature, article, January 22, 2008; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc894009/: accessed October 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.