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Title: Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]

Here, lattice dynamics and elasticity for the high-temperature ε phase (body-centered cubic; bcc) of plutonium is predicted utilizing first-principles electronic structure coupled with a self-consistent phonon method that takes phonon-phonon interaction and strong anharmonicity into account. These predictions establish the first sensible lattice-dynamics and elasticity data on ε-Pu. The atomic forces required for the phonon scheme are highly accurate and derived from the total energies obtained from relativistic and parameter-free density-functional theory. The results appear reasonable but no data exist to compare with except those from dynamical mean-field theory that suggest ε-plutonium is mechanically unstable. Fundamental knowledge and understanding of the high-temperature bcc phase, that is generally present in all actinide metals before melting, is critically important for a proper interpretation of the phase diagram as well as practical modeling of high-temperature properties.
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-695423; LLNL-JRNL-695057
Journal ID: ISSN 2045-2322
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; electronic properties and materials; phase transitions and critical phenomena
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1366934