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

Söderlind, Per

doi:10.1038/s41598-017-01034-6

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

Journal Article · Tue Apr 25 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-01034-6· OSTI ID:1357362

Söderlind, Per ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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. Our 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. These results appear reasonable but no data exist to compare with except those from dynamical mean-field theory that suggest ε-plutonium is mechanically unstable. Our 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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1357362

Alternate ID(s):: OSTI ID: 1366934

Report Number(s):: LLNL-JRNL-695423; LLNL-JRNL-695057

Journal Information:: Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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