Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]
Abstract
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.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1357362
- Alternate Identifier(s):
- OSTI ID: 1366934
- Report Number(s):
- LLNL-JRNL-695423; LLNL-JRNL-695057
Journal ID: ISSN 2045-2322
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; electronic properties and materials; phase transitions and critical phenomena
Citation Formats
Söderlind, Per. Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]. United States: N. p., 2017.
Web. doi:10.1038/s41598-017-01034-6.
Söderlind, Per. Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]. United States. https://doi.org/10.1038/s41598-017-01034-6
Söderlind, Per. Tue .
"Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]". United States. https://doi.org/10.1038/s41598-017-01034-6. https://www.osti.gov/servlets/purl/1357362.
@article{osti_1357362,
title = {Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium]},
author = {Söderlind, Per},
abstractNote = {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.},
doi = {10.1038/s41598-017-01034-6},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {Tue Apr 25 00:00:00 EDT 2017},
month = {Tue Apr 25 00:00:00 EDT 2017}
}
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Works referencing / citing this record:
Density-functional theory for plutonium
journal, January 2019
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